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https://github.com/liyuanhe211/Collection_of_Frequency_Scale_Factors

A collection of frequency scale factors from various sources.
https://github.com/liyuanhe211/Collection_of_Frequency_Scale_Factors
Last synced: 3 months ago
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A collection of frequency scale factors from various sources.
Host: GitHub
URL: https://github.com/liyuanhe211/Collection_of_Frequency_Scale_Factors
Owner: liyuanhe211
License: other
Created: 2021-11-09T07:42:20.000Z (about 3 years ago)
Default Branch: main
Last Pushed: 2023-03-15T21:24:02.000Z (over 1 year ago)
Last Synced: 2024-06-29T13:33:18.476Z (5 months ago)
Language: HTML
Size: 71.3 KB
Stars: 7
Watchers: 1
Forks: 4
Open Issues: 0
Metadata Files:
- Readme: README.md
- License: LICENSE
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README

        # Collection of Frequency Scale Factors

This is a collection of frequency scale factors for quantum chemistry calculation. The sources for the factors are noted as follows:

 * `Truhlar`: http://comp.chem.umn.edu/freqscale/version3b2.htm

 * `CCCBDB`: http://cccbdb.nist.gov/vibscalejust.asp

 * The others are from literatures and are listed with DOI of the corresponding literature.

|Method|Basis set|ZPE|H(T)-H(0)|S(T)|Fundamentals (F)|Fund <1000|Fund >1000|Source|

|---|---|---|---|---|---|---|---|---|

|AM1|||||0.9532 |||10.1021/jp960976r|

|AM1|||||0.9540 |||CCCDBD|

|AM1||0.9480 |||0.9230 |||Truhlar|

|AMBER|||||1.0000 |||CCCDBD|

|B1B95|3-21G||||0.9570 |||CCCDBD|

|B1B95|3-21G(d)||||0.9550 |||CCCDBD|

|B1B95|6-31+G(d,p)|0.9760 |0.9838 |0.9874 |0.9535 |||10.1021/jp073974n|

|B1B95|6-31+G(d,p)||||0.9570 |||CCCDBD|

|B1B95|6-31+G(d,p)|0.9710 |||0.9460 |||Truhlar|

|B1B95|6-311G(d)||||0.9590 |||CCCDBD|

|B1B95|6-311G(d,p)||||0.9600 |||CCCDBD|

|B1B95|6-31G||||0.9540 |||CCCDBD|

|B1B95|6-31G(2df,p)|0.9762 |0.9714 |0.9767 |0.9544 |||10.1021/jp073974n|

|B1B95|6-31G(2df,p)||||0.9580 |||CCCDBD|

|B1B95|6-31G(d)|0.9716 |0.9788 |0.9816 |0.9501 |||10.1021/jp073974n|

|B1B95|6-31G(d)||||0.9490 |||CCCDBD|

|B1B95|6-31G(d,p)||||0.9550 |||CCCDBD|

|B1B95|aug-cc-pVDZ||||0.9580 |||CCCDBD|

|B1B95|aug-cc-pVTZ||||0.9590 |||CCCDBD|

|B1B95|cc-pV(T+d)Z||||0.9570 |||CCCDBD|

|B1B95|cc-pVDZ||||0.9610 |||CCCDBD|

|B1B95|cc-pVTZ||||0.9570 |||CCCDBD|

|B1B95|CEP-31G||||0.9580 |||CCCDBD|

|B1B95|CEP-31G*||||0.9570 |||CCCDBD|

|B1B95|MG3S|0.9730 |||0.9480 |||Truhlar|

|B1B95|STO-3G||||0.8830 |||CCCDBD|

|B1B95|TZVP||||0.9570 |||CCCDBD|

|B1LYP|6-31+G(d,p)|0.9805 |0.9977 |1.0011 |0.9599 |||10.1021/jp073974n|

|B1LYP|6-311+G(2df,p)|0.9840 |0.9860 |0.9906 |0.9639 |||10.1021/jp073974n|

|B1LYP|6-311+G(d,p)|0.9838 |1.0017 |1.0074 |0.9640 |||10.1021/jp073974n|

|B1LYP|6-31G(2df,p)|0.9802 |0.9830 |0.9869 |0.9603 |||10.1021/jp073974n|

|B1LYP|6-31G(d)|0.9760 |0.9920 |0.9947 |0.9561 |||10.1021/jp073974n|

|B1LYP|MG3S|0.9780 |||0.9550 |||Truhlar|

|B2GP-PLYP|pc-0|0.9698 |0.9912 |0.9656 |segmented|1.0210 |0.9464 |10.1002/jcc.23073|

|B2GP-PLYP|pc-1|0.9669 |1.0400 |1.0430 |segmented|0.9710 |0.9457 |10.1002/jcc.23073|

|B2GP-PLYP|pc-2|0.9705 |1.0420 |1.0420 |segmented|0.9732 |0.9498 |10.1002/jcc.23073|

|B2GP-PLYP|pc-3|0.9726 |1.0450 |1.0460 |segmented|0.9712 |0.9523 |10.1002/jcc.23073|

|B2GP-PLYP|pc-4|0.9722 |1.0490 |1.0530 |segmented|0.9619 |0.9526 |10.1002/jcc.23073|

|B2PLYP|6-31+G(d,p)||||0.9520 |||CCCDBD|

|B2PLYP|6-31G(2df,p)||||0.9550 |||CCCDBD|

|B2PLYP|6-31G(d)||||0.9490 |||CCCDBD|

|B2PLYP|aug-cc-pVTZ||||0.9610 |||CCCDBD|

|B2PLYP|cc-pVTZ||||0.9590 |||CCCDBD|

|B2PLYP=FULL|3-21G||||0.9520 |||CCCDBD|

|B2PLYP=FULL|6-31+G(d,p)||||0.9510 |||CCCDBD|

|B2PLYP=FULL|6-31G(d)||||0.9480 |||CCCDBD|

|B2PLYP-D3|cc-pVTZ|0.9830 |0.9924 |0.9965 |0.9610 |0.9986 ||10.1021/acs.jctc.6b00554|

|B3LYP|3-21G||||0.9650 |||CCCDBD|

|B3LYP|3-21G(d)||||0.9620 |||CCCDBD|

|B3LYP|6-31+G(d)|0.9829 |1.0053 |1.0080 |0.9636 |||10.1021/jp073974n|

|B3LYP|6-31+G(d,p)|0.9857 |1.0062 |1.0099 |0.9648 |||10.1021/jp073974n|

|B3LYP|6-31+G(d,p)||||0.9640 |||CCCDBD|

|B3LYP|6-311++G(2d,2p)||||0.9630 |||10.1021/acs.jpca.6b12147|

|B3LYP|6-311++G(2df,2pd)||||0.9630 |||10.1021/acs.jpca.6b12147|

|B3LYP|6-311++G(3df,3pd)||||0.9640 |||10.1021/acs.jpca.6b12147|

|B3LYP|6-311++G(3df,3pd)|0.9876 |0.9904 |0.9950 |0.9673 |||10.1021/jp073974n|

|B3LYP|6-311++G(d,p)||||0.9630 |||10.1021/acs.jpca.6b12147|

|B3LYP|6-311+G(2d,p)|0.9898 |1.0040 |1.0094 |0.9692 |||10.1021/jp073974n|

|B3LYP|6-311+G(2df,p)|0.9889 |0.9938 |0.9984 |0.9686 |||10.1021/jp073974n|

|B3LYP|6-311+G(2df,p)||0.9938 |0.9984 |0.9686 |||10.1021/jp073974n|

|B3LYP|6-311+G(3d,p)|0.9891 |0.9991 |1.0041 |0.9689 |||10.1021/jp073974n|

|B3LYP|6-311+G(3df,2p)|0.9877 |0.9915 |0.9963 |0.9682 |||10.1021/jp073974n|

|B3LYP|6-311+G(3df,2p)||||0.9670 |||CCCDBD|

|B3LYP|6-311+G(3df,2pd)||||0.9700 |||CCCDBD|

|B3LYP|6-311+G(3df,3pd)|0.9876 |0.9904 |0.9950 |0.9672 |||10.1021/jp073974n|

|B3LYP|6-311+G(3df,p)|0.9883 |0.9919 |0.9970 |0.9683 |||10.1021/jp073974n|

|B3LYP|6-311+G(d)|0.9882 |1.0124 |1.0174 |0.9680 |||10.1021/jp073974n|

|B3LYP|6-311+G(d,p)|0.9887 |1.0102 |1.0161 |0.9688 |||10.1021/jp073974n|

|B3LYP|6-311G||||0.9780 |||10.1021/acs.jpca.6b12147|

|B3LYP|6-311G(d)||||0.9640 |||10.1021/acs.jpca.6b12147|

|B3LYP|6-311G(d)|0.9882 |1.0090 |1.0123 |0.9672 |||10.1021/jp073974n|

|B3LYP|6-311G(d)||||0.9660 |||CCCDBD|

|B3LYP|6-311G(d)||||0.9960 |||NIST ref by 10.1021/acs.jpca.6b12147|

|B3LYP|6-311G(d)||||0.9623 |||Ref of 10.1021/acs.jpca.6b12147 Table-2|

|B3LYP|6-311G(d,p)||||0.9640 |||10.1021/acs.jpca.6b12147|

|B3LYP|6-311G(d,p)||||0.9640 |||10.1021/acs.jpca.6b12147|

|B3LYP|6-311G(d,p)|0.9888 |1.0062 |1.0104 |0.9682 |||10.1021/jp073974n|

|B3LYP|6-311G(d,p)||||0.9670 |||CCCDBD|

|B3LYP|6-311G(d,p)||||0.9670 |||NIST ref by 10.1021/acs.jpca.6b12147|

|B3LYP|6-311G(d,p)||||0.9619 |||Ref of 10.1021/acs.jpca.6b12147 Table-2|

|B3LYP|6-311G(d,p)||||0.9729 |||Ref of 10.1021/acs.jpca.6b12147 Table-2|

|B3LYP|6-31G||||0.9620 |||CCCDBD|

|B3LYP|6-31G(2df,2p)|0.9810 |||0.9550 |||Truhlar|

|B3LYP|6-31G(2df,p)|0.9853 |0.9909 |0.9946 |0.9652 |||10.1021/jp073974n|

|B3LYP|6-31G(2df,p)||0.9909 |0.9946 |0.9652 |||10.1021/jp073974n|

|B3LYP|6-31G(2df,p)||||0.9650 |||CCCDBD|

|B3LYP|6-31G(d)|0.9813 |1.0004 |1.0029 |0.9613 |||10.1021/jp073974n|

|B3LYP|6-31G(d)|0.9806 |0.9989 |1.0015 |0.9614 |||10.1021/jp960976r|

|B3LYP|6-31G(d)||||0.9600 |||CCCDBD|

|B3LYP|6-31G(d)|0.9770 |||0.9520 |||Truhlar|

|B3LYP|6-31G(d,p)|0.9838 |1.0003 |1.0033 |0.9627 |||10.1021/jp073974n|

|B3LYP|6-31G(d,p)||||0.9610 |||CCCDBD|

|B3LYP|aug-cc-CpVQZ||||0.9650 |||10.1021/acs.jpca.6b12147|

|B3LYP|aug-cc-CpVTZ||||0.9660 |||10.1021/acs.jpca.6b12147|

|B3LYP|aug-cc-pVDZ||||0.9670 |||10.1021/acs.jpca.6b12147|

|B3LYP|aug-cc-pVDZ||||0.9670 |||10.1021/acs.jpca.6b12147|

|B3LYP|aug-cc-pVDZ|0.9787 |0.9789 |0.9486 ||||10.1021/jp048233q|

|B3LYP|aug-cc-pVDZ|0.9947 |1.0266 |1.0339 |0.9713 |||10.1021/jp073974n|

|B3LYP|aug-cc-pVDZ||||0.9700 |||CCCDBD|

|B3LYP|aug-cc-pVDZ||||0.9700 |||NIST ref by 10.1021/acs.jpca.6b12147|

|B3LYP|aug-cc-pVDZ||||0.9698 |||Ref of 10.1021/acs.jpca.6b12147 Table-2|

|B3LYP|aug-cc-pVDZ||||0.9747 |||Ref of 10.1021/acs.jpca.6b12147 Table-2|

|B3LYP|aug-cc-pVQZ||||0.9650 |||10.1021/acs.jpca.6b12147|

|B3LYP|aug-cc-pVQZ||||0.9650 |||10.1021/acs.jpca.6b12147|

|B3LYP|aug-cc-pVQZ|0.9884 |0.9859 |0.9673 ||||10.1021/jp048233q|

|B3LYP|aug-cc-pVQZ|0.9881 |0.9955 |1.0010 |0.9685 |||10.1021/jp073974n|

|B3LYP|aug-cc-pVQZ||||0.9690 |||CCCDBD|

|B3LYP|aug-cc-pVQZ||||0.9690 |||NIST ref by 10.1021/acs.jpca.6b12147|

|B3LYP|aug-cc-pVQZ||||0.9705 |||Ref of 10.1021/acs.jpca.6b12147 Table-2|

|B3LYP|aug-cc-pVTZ||||0.9650 |||10.1021/acs.jpca.6b12147|

|B3LYP|aug-cc-pVTZ||||0.9650 |||10.1021/acs.jpca.6b12147|

|B3LYP|aug-cc-pVTZ|0.9867 |0.9867 |0.9538 ||||10.1021/jp048233q|

|B3LYP|aug-cc-pVTZ|0.9884 |0.9987 |1.0043 |0.9687 |||10.1021/jp073974n|

|B3LYP|aug-cc-pVTZ||||0.9680 |||CCCDBD|

|B3LYP|aug-cc-pVTZ||||0.9680 |||NIST ref by 10.1021/acs.jpca.6b12147|

|B3LYP|aug-cc-pVTZ||||0.9590 |||Ref of 10.1021/acs.jpca.6b12147 Table-2|

|B3LYP|aug-cc-pVTZ||||0.9676 |||Ref of 10.1021/acs.jpca.6b12147 Table-2|

|B3LYP|aug-cc-pVTZ|0.9850 |||0.9590 |||Truhlar|

|B3LYP|cc-CpVQZ||||0.9640 |||10.1021/acs.jpca.6b12147|

|B3LYP|cc-CpVTZ||||0.9660 |||10.1021/acs.jpca.6b12147|

|B3LYP|cc-pV(T+d)Z||||0.9650 |||CCCDBD|

|B3LYP|cc-pVDZ||||0.9700 |||10.1021/acs.jpca.6b12147|

|B3LYP|cc-pVDZ||||0.9700 |||10.1021/acs.jpca.6b12147|

|B3LYP|cc-pVDZ|0.9689 |0.9784 |0.9475 ||||10.1021/jp048233q|

|B3LYP|cc-pVDZ|0.9931 |1.0061 |1.0093 |0.9717 |||10.1021/jp073974n|

|B3LYP|cc-pVDZ||||0.9700 |||CCCDBD|

|B3LYP|cc-pVDZ||||0.9700 |||NIST ref by 10.1021/acs.jpca.6b12147|

|B3LYP|cc-pVDZ||||0.9709 |||Ref of 10.1021/acs.jpca.6b12147 Table-2|

|B3LYP|cc-pVDZ||||0.9746 |||Ref of 10.1021/acs.jpca.6b12147 Table-2|

|B3LYP|cc-pVQZ||||0.9650 |||10.1021/acs.jpca.6b12147|

|B3LYP|cc-pVQZ||||0.9650 |||10.1021/acs.jpca.6b12147|

|B3LYP|cc-pVQZ|0.9854 |0.9872 |0.9586 ||||10.1021/jp048233q|

|B3LYP|cc-pVQZ|0.9882 |0.9946 |0.9997 |0.9684 |||10.1021/jp073974n|

|B3LYP|cc-pVQZ||||0.9690 |||CCCDBD|

|B3LYP|cc-pVQZ||||0.9690 |||NIST ref by 10.1021/acs.jpca.6b12147|

|B3LYP|cc-pVQZ||||0.9751 |||Ref of 10.1021/acs.jpca.6b12147 Table-2|

|B3LYP|cc-pVTZ||||0.9650 |||10.1021/acs.jpca.6b12147|

|B3LYP|cc-pVTZ||||0.9650 |||10.1021/acs.jpca.6b12147|

|B3LYP|cc-pVTZ|0.9764 |0.9854 |0.9576 ||||10.1021/jp048233q|

|B3LYP|cc-pVTZ|0.9878 |0.9960 |1.0010 |0.9682 |||10.1021/jp073974n|

|B3LYP|cc-pVTZ||||0.9650 |||CCCDBD|

|B3LYP|cc-pVTZ||||0.9650 |||NIST ref by 10.1021/acs.jpca.6b12147|

|B3LYP|cc-pVTZ||||0.9691 |||Ref of 10.1021/acs.jpca.6b12147 Table-2|

|B3LYP|cc-pVTZ+d|0.9886 |0.9926 |0.9970 |0.9681 |1.0028 ||10.1021/acs.jctc.6b00554|

|B3LYP|CEP-121G||||0.9750 |||CCCDBD|

|B3LYP|CEP-121G*||||0.9690 |||CCCDBD|

|B3LYP|CEP-31G||||0.9680 |||CCCDBD|

|B3LYP|CEP-31G*||||0.9660 |||CCCDBD|

|B3LYP|def2-TZVP|0.9850 |||0.9590 |||Truhlar|

|B3LYP|LANL2DZ||||0.9610 |||CCCDBD|

|B3LYP|ma-TZVP|0.9860 |||0.9600 |||Truhlar|

|B3LYP|MG3S|0.9830 |||0.9600 |||Truhlar|

|B3LYP|pc-0|0.9870 |0.9687 |0.9438 |segmented|1.0360 |0.9625 |10.1002/jcc.23073|

|B3LYP|pc-1|0.9880 |1.0140 |1.0150 |segmented|0.9808 |0.9654 |10.1002/jcc.23073|

|B3LYP|pc-2|0.9869 |1.0170 |1.0150 |segmented|0.9833 |0.9662 |10.1002/jcc.23073|

|B3LYP|pc-3|0.9876 |1.0170 |1.0150 |segmented|0.9844 |0.9673 |10.1002/jcc.23073|

|B3LYP|pc-4|0.9877 |1.0170 |1.0150 |segmented|0.9842 |0.9674 |10.1002/jcc.23073|

|B3LYP|Sadlej_pVTZ||||0.9720 |||CCCDBD|

|B3LYP|Sadlej-pVTZ||||0.9700 |||10.1021/acs.jpca.6b12147|

|B3LYP|Sadlej-pVTZ||||0.9720 |||NIST ref by 10.1021/acs.jpca.6b12147|

|B3LYP|Sadlej-pVTZ||||0.9726 |||Ref of 10.1021/acs.jpca.6b12147 Table-2|

|B3LYP|Sadlej-TZP||||0.9700 |||10.1021/acs.jpca.6b12147|

|B3LYP|SDD||||0.9610 |||CCCDBD|

|B3LYP|SPK-ATZP||||0.9640 |||10.1021/acs.jpca.6b12147|

|B3LYP|SPK-ATZP-2012||||0.9640 |||10.1021/acs.jpca.6b12147|

|B3LYP|SPK-TZP||||0.9650 |||10.1021/acs.jpca.6b12147|

|B3LYP|SPK-TZP-2012||||0.9640 |||10.1021/acs.jpca.6b12147|

|B3LYP|STO-3G||||0.8920 |||CCCDBD|

|B3LYP|TZV2P|0.9873 |1.0058 |1.0104 |0.9669 |||10.1021/jp073974n|

|B3LYP|TZVP||||0.9650 |||CCCDBD|

|B3LYPultrafine|CEP-121G||||0.9750 |||CCCDBD|

|B3LYPultrafine|CEP-121G*||||0.9690 |||CCCDBD|

|B3LYPultrafine|CEP-31G||||0.9680 |||CCCDBD|

|B3LYPultrafine|CEP-31G*||||0.9660 |||CCCDBD|

|B3LYPultrafine|LANL2DZ||||0.9610 |||CCCDBD|

|B3LYPultrafine|SDD||||0.9610 |||CCCDBD|

|B3P86|6-31+G(d,p)|0.9809 |0.9927 |0.9974 |0.9588 |||10.1021/jp073974n|

|B3P86|6-311+G(2df,p)|0.9852 |0.9811 |0.9867 |0.9635 |||10.1021/jp073974n|

|B3P86|6-311+G(d,p)|0.9845 |0.9963 |1.0030 |0.9632 |||10.1021/jp073974n|

|B3P86|6-31G(2df,p)|0.9814 |0.9795 |0.9846 |0.9600 |||10.1021/jp073974n|

|B3P86|6-31G(d)|0.9768 |0.9881 |0.9919 |0.9557 |||10.1021/jp073974n|

|B3P86|6-31G(d)|0.9710 |||0.9460 |||Truhlar|

|B3P86|pc-0|0.9801 |0.9794 |0.9558 |segmented|1.0360 |0.9560 |10.1002/jcc.23073|

|B3P86|pc-1|0.9819 |1.0300 |1.0320 |segmented|0.9727 |0.9593 |10.1002/jcc.23073|

|B3P86|pc-2|0.9834 |1.0300 |1.0280 |segmented|0.9776 |0.9616 |10.1002/jcc.23073|

|B3P86|pc-3|0.9844 |1.0300 |1.0280 |segmented|0.9783 |0.9628 |10.1002/jcc.23073|

|B3P86|pc-4|0.9845 |1.0300 |1.0290 |segmented|0.9780 |0.9629 |10.1002/jcc.23073|

|B3-P86|6-31G(d)|0.9759 |0.9864 |0.9902 |0.9558 |||10.1021/jp960976r|

|B3PW91|3-21G||||0.9610 |||CCCDBD|

|B3PW91|3-21G(d)||||0.9590 |||CCCDBD|

|B3PW91|6-31+G(d,p)|0.9819 |0.9947 |0.9994 |0.9602 |||10.1021/jp073974n|

|B3PW91|6-31+G(d,p)||||0.9600 |||CCCDBD|

|B3PW91|6-311++G(2d,2p)||||0.9580 |||10.1021/acs.jpca.6b12147|

|B3PW91|6-311++G(2df,2pd)||||0.9580 |||10.1021/acs.jpca.6b12147|

|B3PW91|6-311++G(3df,3pd)||||0.9590 |||10.1021/acs.jpca.6b12147|

|B3PW91|6-311++G(d,p)||||0.9590 |||10.1021/acs.jpca.6b12147|

|B3PW91|6-311+G(2df,p)|0.9865 |0.9830 |0.9886 |0.9652 |||10.1021/jp073974n|

|B3PW91|6-311+G(3df,2p)||||0.9570 |||CCCDBD|

|B3PW91|6-311+G(d,p)|0.9858 |0.9978 |1.0040 |0.9648 |||10.1021/jp073974n|

|B3PW91|6-311G||||0.9720 |||10.1021/acs.jpca.6b12147|

|B3PW91|6-311G(d)||||0.9590 |||10.1021/acs.jpca.6b12147|

|B3PW91|6-311G(d)||||0.9630 |||CCCDBD|

|B3PW91|6-311G(d)||||0.9630 |||NIST ref by 10.1021/acs.jpca.6b12147|

|B3PW91|6-311G(d,p)||||0.9590 |||10.1021/acs.jpca.6b12147|

|B3PW91|6-311G(d,p)||||0.9590 |||10.1021/acs.jpca.6b12147|

|B3PW91|6-311G(d,p)||||0.9630 |||CCCDBD|

|B3PW91|6-311G(d,p)||||0.9630 |||NIST ref by 10.1021/acs.jpca.6b12147|

|B3PW91|6-31G||||0.9580 |||CCCDBD|

|B3PW91|6-31G(2df,p)|0.9825 |0.9815 |0.9866 |0.9615 |||10.1021/jp073974n|

|B3PW91|6-31G(2df,p)||||0.9610 |||CCCDBD|

|B3PW91|6-31G(d)|0.9780 |0.9899 |0.9937 |0.9571 |||10.1021/jp073974n|

|B3PW91|6-31G(d)|0.9774 |0.9885 |0.9920 |0.9573 |||10.1021/jp960976r|

|B3PW91|6-31G(d)||||0.9570 |||CCCDBD|

|B3PW91|6-31G(d)|0.9720 |||0.9470 |||Truhlar|

|B3PW91|6-31G(d,p)||||0.9580 |||CCCDBD|

|B3PW91|aug-cc-CpVQZ||||0.9600 |||10.1021/acs.jpca.6b12147|

|B3PW91|aug-cc-CpVTZ||||0.9610 |||10.1021/acs.jpca.6b12147|

|B3PW91|aug-cc-pVDZ||||0.9620 |||10.1021/acs.jpca.6b12147|

|B3PW91|aug-cc-pVDZ||||0.9620 |||10.1021/acs.jpca.6b12147|

|B3PW91|aug-cc-pVDZ||||0.9650 |||CCCDBD|

|B3PW91|aug-cc-pVDZ||||0.9650 |||NIST ref by 10.1021/acs.jpca.6b12147|

|B3PW91|aug-cc-pVQZ||||0.9600 |||10.1021/acs.jpca.6b12147|

|B3PW91|aug-cc-pVQZ||||0.9600 |||10.1021/acs.jpca.6b12147|

|B3PW91|aug-cc-pVTZ||||0.9610 |||10.1021/acs.jpca.6b12147|

|B3PW91|aug-cc-pVTZ||||0.9610 |||10.1021/acs.jpca.6b12147|

|B3PW91|aug-cc-pVTZ||||0.9650 |||CCCDBD|

|B3PW91|aug-cc-pVTZ||||0.9650 |||NIST ref by 10.1021/acs.jpca.6b12147|

|B3PW91|cc-CpVQZ||||0.9600 |||10.1021/acs.jpca.6b12147|

|B3PW91|cc-CpVTZ||||0.9610 |||10.1021/acs.jpca.6b12147|

|B3PW91|cc-pV(T+d)Z||||0.9640 |||CCCDBD|

|B3PW91|cc-pVDZ||||0.9630 |||10.1021/acs.jpca.6b12147|

|B3PW91|cc-pVDZ||||0.9630 |||10.1021/acs.jpca.6b12147|

|B3PW91|cc-pVDZ||||0.9650 |||CCCDBD|

|B3PW91|cc-pVDZ||||0.9650 |||NIST ref by 10.1021/acs.jpca.6b12147|

|B3PW91|cc-pVQZ||||0.9500 |||10.1021/acs.jpca.6b12147|

|B3PW91|cc-pVQZ||||0.9600 |||10.1021/acs.jpca.6b12147|

|B3PW91|cc-pVTZ||||0.9600 |||10.1021/acs.jpca.6b12147|

|B3PW91|cc-pVTZ||||0.9600 |||10.1021/acs.jpca.6b12147|

|B3PW91|cc-pVTZ||||0.9620 |||CCCDBD|

|B3PW91|cc-pVTZ||||0.9620 |||NIST ref by 10.1021/acs.jpca.6b12147|

|B3PW91|CEP-121G||||0.9570 |||CCCDBD|

|B3PW91|CEP-121G*||||0.9570 |||CCCDBD|

|B3PW91|CEP-31G||||0.9570 |||CCCDBD|

|B3PW91|CEP-31G*||||0.9570 |||CCCDBD|

|B3PW91|LANL2DZ||||0.9570 |||CCCDBD|

|B3PW91|pc-0|0.9835 |0.9766 |0.9531 |segmented|1.0350 |0.9580 |10.1002/jcc.23073|

|B3PW91|pc-1|0.9832 |1.0280 |1.0290 |segmented|0.9739 |0.9606 |10.1002/jcc.23073|

|B3PW91|pc-2|0.9851 |1.0260 |1.0250 |segmented|0.9795 |0.9634 |10.1002/jcc.23073|

|B3PW91|pc-3|0.9861 |1.0260 |1.0250 |segmented|0.9805 |0.9646 |10.1002/jcc.23073|

|B3PW91|pc-4|0.9861 |1.0260 |1.0250 |segmented|0.9803 |0.9647 |10.1002/jcc.23073|

|B3PW91|Sadlej-pVTZ||||0.9630 |||10.1021/acs.jpca.6b12147|

|B3PW91|Sadlej-pVTZ||||0.9674 |||Ref of 10.1021/acs.jpca.6b12147 Table-2|

|B3PW91|Sadlej-TZP||||0.9630 |||10.1021/acs.jpca.6b12147|

|B3PW91|SDD||||0.9570 |||CCCDBD|

|B3PW91|SPK-ATZP||||0.9600 |||10.1021/acs.jpca.6b12147|

|B3PW91|SPK-ATZP-2012||||0.9600 |||10.1021/acs.jpca.6b12147|

|B3PW91|SPK-TZP||||0.9600 |||10.1021/acs.jpca.6b12147|

|B3PW91|SPK-TZP-2012||||0.9600 |||10.1021/acs.jpca.6b12147|

|B3PW91|STO-3G||||0.8850 |||CCCDBD|

|B971|6-31+G(d,p)|0.9859 |1.0037 |1.0074 |0.9644 |||10.1021/jp073974n|

|B971|6-311+G(2df,p)|0.9899 |0.9922 |0.9968 |0.9685 |||10.1021/jp073974n|

|B971|6-311+G(d,p)|0.9893 |1.0072 |1.0134 |0.9684 |||10.1021/jp073974n|

|B971|6-31G(2df,p)|0.9859 |0.9899 |0.9939 |0.9651 |||10.1021/jp073974n|

|B971|6-31G(d)|0.9817 |0.9989 |1.0017 |0.9609 |||10.1021/jp073974n|

|B972|6-31+G(d,p)|0.9760 |0.9895 |0.9943 |0.9543 |||10.1021/jp073974n|

|B972|6-311+G(2df,p)|0.9809 |0.9773 |0.9827 |0.9596 |||10.1021/jp073974n|

|B972|6-311+G(d,p)|0.9799 |0.9922 |0.9983 |0.9587 |||10.1021/jp073974n|

|B972|6-31G(2df,p)|0.9768 |0.9763 |0.9810 |0.9558 |||10.1021/jp073974n|

|B972|6-31G(d)|0.9719 |0.9847 |0.9883 |0.9512 |||10.1021/jp073974n|

|B97-3|ma-TZVP|0.9750 |||0.9500 |||Truhlar|

|B97-3|MG3S|0.9720 |||0.9470 |||Truhlar|

|B97-D|pc-0|1.0230 |0.9114 |0.8848 |segmented|1.0720 |0.9876 |10.1002/jcc.23073|

|B97-D|pc-1|1.0120 |0.9490 |0.9463 |segmented|1.0200 |0.9904 |10.1002/jcc.23073|

|B97-D|pc-2|1.0110 |0.9528 |0.9481 |segmented|1.0200 |0.9879 |10.1002/jcc.23073|

|B97-D|pc-3|1.0110 |0.9536 |0.9492 |segmented|1.0210 |0.9923 |10.1002/jcc.23073|

|B97-D|pc-4|1.0120 |0.9427 |0.9090 |segmented|1.0550 |0.9913 |10.1002/jcc.23073|

|B98|6-31+G(d,p)|0.9850 |1.0016 |1.0055 |0.9635 |||10.1021/jp073974n|

|B98|6-311+G(2df,p)|0.9886 |0.9899 |0.9947 |0.9675 |||10.1021/jp073974n|

|B98|6-311+G(d,p)|0.9884 |1.0046 |1.0106 |0.9676 |||10.1021/jp073974n|

|B98|6-31G(2df,p)|0.9849 |0.9879 |0.9921 |0.9642 |||10.1021/jp073974n|

|B98|6-31G(d)|0.9809 |0.9967 |0.9997 |0.9602 |||10.1021/jp073974n|

|B98|def2-TZVP|0.9840 |||0.9580 |||Truhlar|

|B98|ma-TZVP|0.9850 |||0.9590 |||Truhlar|

|B98|MG3S|0.9820 |||0.9560 |||Truhlar|

|BB1K|6-31+G(d,p)|0.9587 |0.9551 |0.9599 |0.9359 |||10.1021/jp073974n|

|BB1K|6-31+G(d,p)|0.9540 |||0.9290 |||Truhlar|

|BB1K|6-31G(2df,p)|0.9595 ||||||10.1021/jp073974n|

|BB1K|6-31G(d)|0.9539 |0.9503 |0.9545 |0.9322 |||10.1021/jp073974n|

|BB1K|MG3S|0.9570 |||0.9320 |||Truhlar|

|BB95|6-31+G(d,p)|1.0162 |1.0602 |1.0644 |0.9944 |||10.1021/jp073974n|

|BB95|6-31+G(d,p)|1.0110 |||0.9850 |||Truhlar|

|BB95|6-31G(2df,p)|1.0152 |1.0413 |1.0438 |0.9943 |||10.1021/jp073974n|

|BB95|6-31G(d)|1.0129 |1.0552 |1.0577 |0.9919 |||10.1021/jp073974n|

|BB95|MG3S|1.0120 |||0.9860 |||Truhlar|

|BH&HLYP|pc-0|0.9511 |1.0380 |1.0130 |segmented|0.9950 |0.9289 |10.1002/jcc.23073|

|BH&HLYP|pc-1|0.9510 |1.1060 |1.1100 |segmented|0.9352 |0.9311 |10.1002/jcc.23073|

|BH&HLYP|pc-2|0.9526 |1.1070 |1.1080 |segmented|0.9374 |0.9342 |10.1002/jcc.23073|

|BH&HLYP|pc-3|0.9536 |1.1080 |1.1090 |segmented|0.9374 |0.9355 |10.1002/jcc.23073|

|BH&HLYP|pc-4|0.9537 |1.1070 |1.1090 |segmented|0.9379 |0.9355 |10.1002/jcc.23073|

|BHandH|6-31+G(d,p)|0.9562 |0.9335 |0.9391 |0.9320 |||10.1021/jp073974n|

|BHandH|6-311+G(2df,p)|0.9620 |0.9247 |0.9310 |0.9376 |||10.1021/jp073974n|

|BHandH|6-311+G(d,p)|0.9607 |0.9352 |0.9412 |0.9368 |||10.1021/jp073974n|

|BHandH|6-31G(2df,p)|0.9568 |0.9234 |0.9291 |0.9330 |||10.1021/jp073974n|

|BHandH|6-31G(d)|0.9500 |0.9276 |0.9322 |0.9270 |||10.1021/jp073974n|

|BHandHLYP|6-31+G(d,p)|0.9498 |0.9453 |0.9510 |0.9288 |||10.1021/jp073974n|

|BHandHLYP|6-311+G(2df,p)|0.9547 |0.9361 |0.9425 |0.9339 |||10.1021/jp073974n|

|BHandHLYP|6-311+G(d,p)|0.9540 |0.9478 |0.9541 |0.9335 |||10.1021/jp073974n|

|BHandHLYP|6-31G(2df,p)|0.9506 |0.9341 |0.9399 |0.9301 |||10.1021/jp073974n|

|BHandHLYP|6-31G(d)|0.9446 |0.9400 |0.9449 |0.9244 |||10.1021/jp073974n|

|BLYP|3-21G||||0.9950 |||CCCDBD|

|BLYP|3-21G(d)||||0.9940 |||CCCDBD|

|BLYP|6-31+G(d,p)|1.0169 |1.0703 |1.0749 |0.9969 |||10.1021/jp073974n|

|BLYP|6-31+G(d,p)||||0.9950 |||CCCDBD|

|BLYP|6-311+G(2df,p)|1.0186 |1.0538 |1.0571 |0.9994 |||10.1021/jp073974n|

|BLYP|6-311+G(3df,2p)||||0.9950 |||CCCDBD|

|BLYP|6-311+G(d,p)|1.0189 |1.0766 |1.0870 |1.0001 |||10.1021/jp073974n|

|BLYP|6-311G(d)||||0.9980 |||CCCDBD|

|BLYP|6-311G(d,p)||||0.9960 |||CCCDBD|

|BLYP|6-311G(df,p)|1.0130 |||0.9870 |||Truhlar|

|BLYP|6-31G||||0.9920 |||CCCDBD|

|BLYP|6-31G(2df,p)|1.0158 |1.0504 |1.0527 |0.9964 |||10.1021/jp073974n|

|BLYP|6-31G(2df,p)||||0.9950 |||CCCDBD|

|BLYP|6-31G(d)|1.0135 |1.0648 |1.0683 |0.9940 |||10.1021/jp073974n|

|BLYP|6-31G(d)||||0.9920 |||CCCDBD|

|BLYP|6-31G(d)|1.0090 |||0.9830 |||Truhlar|

|BLYP|6-31G(d,p)||||0.9920 |||CCCDBD|

|BLYP|aug-cc-pVDZ||||0.9980 |||CCCDBD|

|BLYP|cc-pV(T+d)Z||||0.9960 |||CCCDBD|

|BLYP|cc-pVDZ||||1.0020 |||CCCDBD|

|BLYP|cc-pVTZ||||0.9970 |||CCCDBD|

|BLYP|CEP-121G||||0.9950 |||CCCDBD|

|BLYP|CEP-121G*||||0.9950 |||CCCDBD|

|BLYP|CEP-31G||||0.9950 |||CCCDBD|

|BLYP|CEP-31G*||||0.9950 |||CCCDBD|

|BLYP|LANL2DZ||||0.9950 |||CCCDBD|

|BLYP|MG3S|1.0130 |||0.9910 |||Truhlar|

|BLYP|pc-0|1.0180 |0.9094 |0.8837 |segmented|1.0730 |0.9929 |10.1002/jcc.23073|

|BLYP|pc-1|1.0200 |0.9364 |0.9320 |segmented|1.0280 |0.9958 |10.1002/jcc.23073|

|BLYP|pc-2|1.0160 |0.9394 |0.9331 |segmented|1.0300 |0.9943 |10.1002/jcc.23073|

|BLYP|pc-3|1.0170 |0.9401 |0.9337 |segmented|1.0310 |0.9954 |10.1002/jcc.23073|

|BLYP|pc-4|1.0170 |0.9404 |0.9341 |segmented|1.0310 |0.9955 |10.1002/jcc.23073|

|BLYP|SDD||||0.9950 |||CCCDBD|

|BLYP|STO-3G||||0.9250 |||CCCDBD|

|B-LYP|6-311G(df,p)|1.0167 |1.0593 |1.0641 |0.9986 |||10.1021/jp960976r|

|B-LYP|6-31G(d)|1.0126 |1.0633 |1.0670 |0.9945 |||10.1021/jp960976r|

|BMC-CCSD||0.9850 |||0.9620 |||Truhlar|

|BMK|6-31+G(d)|0.9733 |0.9721 |0.9772 |0.9495 |||10.1021/jp073974n|

|BMK|6-31+G(d,p)|0.9773 |0.9728 |0.9781 |0.9533 |||10.1021/jp073974n|

|BMK|6-311++G(3df,3pd)|0.9779 |0.9613 |0.9679 |0.9541 |||10.1021/jp073974n|

|BMK|6-311+G(2d,p)|0.9788 |0.9710 |0.9778 |0.9554 |||10.1021/jp073974n|

|BMK|6-311+G(2df,p)|0.9787 |0.9644 |0.9709 |0.9551 |||10.1021/jp073974n|

|BMK|6-311+G(2df,p)||0.9644 |0.9709 |0.9551 |||10.1021/jp073974n|

|BMK|6-311+G(3d,p)|0.9776 |0.9667 |0.9729 |0.9541 |||10.1021/jp073974n|

|BMK|6-311+G(3df,2p)|0.9772 |0.9619 |0.9684 |0.9539 |||10.1021/jp073974n|

|BMK|6-311+G(3df,3pd)|0.9779 |0.9614 |0.9679 |0.9540 |||10.1021/jp073974n|

|BMK|6-311+G(3df,p)|0.9784 |0.9623 |0.9689 |0.9540 |||10.1021/jp073974n|

|BMK|6-311+G(d)|0.9773 |0.9750 |0.9817 |0.9539 |||10.1021/jp073974n|

|BMK|6-311+G(d,p)|0.9794 |0.9740 |0.9813 |0.9566 |||10.1021/jp073974n|

|BMK|6-311+G(d,p)|0.9785 |0.9740 |0.9813 |0.9566 |||10.1021/jp073974n|

|BMK|6-311G(d)|0.9767 |0.9727 |0.9787 |0.9531 |||10.1021/jp073974n|

|BMK|6-311G(d,p)|0.9788 |0.9713 |0.9781 |0.9560 |||10.1021/jp073974n|

|BMK|6-31G(2df,p)|0.9752 |0.9610 |0.9680 |0.9520 |||10.1021/jp073974n|

|BMK|6-31G(2df,p)||0.9610 |0.9680 |0.9520 |||10.1021/jp073974n|

|BMK|6-31G(d)|0.9709 |0.9679 |0.9731 |0.9475 |||10.1021/jp073974n|

|BMK|6-31G(d,p)|0.9750 |0.9682 |0.9739 |0.9514 |||10.1021/jp073974n|

|BMK|aug-cc-pVDZ|0.9838 |0.9988 |1.0121 |0.9588 |||10.1021/jp073974n|

|BMK|aug-cc-pVQZ|0.9777 |0.9657 |0.9741 |0.9537 |||10.1021/jp073974n|

|BMK|aug-cc-pVTZ|0.9802 |0.9698 |0.9778 |0.9577 |||10.1021/jp073974n|

|BMK|cc-pVDZ|0.9813 |0.9771 |0.9826 |0.9588 |||10.1021/jp073974n|

|BMK|cc-pVQZ|0.9770 |0.9643 |0.9724 |0.9537 |||10.1021/jp073974n|

|BMK|cc-pVTZ|0.9792 |0.9675 |0.9758 |0.9572 |||10.1021/jp073974n|

|BMK|ma-TZVP|0.9720 |||0.9470 |||Truhlar|

|BMK|MG3S|0.9710 |||0.9450 |||Truhlar|

|BMK|TZV2P|0.9760 |0.9722 |0.9798 |0.9532 |||10.1021/jp073974n|

|BP86|6-31+G(d,p)|1.0155 |1.0546 |1.0602 |0.9939 |||10.1021/jp073974n|

|BP86|6-311+G(2df,p)|1.0185 |1.0387 |1.0430 |0.9976 |||10.1021/jp073974n|

|BP86|6-311+G(d,p)|1.0183 |1.0603 |1.0726 |0.9978 |||10.1021/jp073974n|

|BP86|6-31G(2df,p)|1.0150 |1.0368 |1.0409 |0.9943 |||10.1021/jp073974n|

|BP86|6-31G(d)|1.0121 |1.0502 |1.0544 |0.9914 |||10.1021/jp073974n|

|BP86|6-31G(d)|1.0070 |||0.9810 |||Truhlar|

|BP86|ma-TZVP|1.0140 |||0.9880 |||Truhlar|

|BP86|pc-0|1.0160 |0.9186 |0.8949 |segmented|1.0710 |0.9891 |10.1002/jcc.23073|

|BP86|pc-1|1.0170 |0.9493 |0.9468 |segmented|1.0210 |0.9924 |10.1002/jcc.23073|

|BP86|pc-2|1.0170 |0.9508 |0.9458 |segmented|1.0240 |0.9932 |10.1002/jcc.23073|

|BP86|pc-3|1.0170 |0.9509 |0.9458 |segmented|1.0250 |0.9944 |10.1002/jcc.23073|

|BP86|pc-4|1.0170 |0.9511 |0.9462 |segmented|1.0250 |0.9945 |10.1002/jcc.23073|

|B-P86|6-31G(d)|1.0108 |1.0478 |1.0527 |0.9914 |||10.1021/jp960976r|

|BPW60|6-311+G(d,p)|0.9340 |||0.9470 |||Truhlar|

|BPW63|MG3S|0.9230 |||0.9360 |||Truhlar|

|BPW91|pc-0|1.0120 |0.9221 |0.8985 |segmented|1.0680 |0.9849 |10.1002/jcc.23073|

|BPW91|pc-1|1.0120 |0.9563 |0.9540 |segmented|1.0160 |0.9874 |10.1002/jcc.23073|

|BPW91|pc-2|1.0120 |0.9559 |0.9505 |segmented|1.0220 |0.9889 |10.1002/jcc.23073|

|BPW91|pc-3|1.0130 |0.9558 |0.9504 |segmented|1.0230 |0.9901 |10.1002/jcc.23073|

|BPW91|pc-4|1.0130 |0.9560 |0.9506 |segmented|1.0230 |0.9901 |10.1002/jcc.23073|

|CAM-B3LYP|6-311++G(2d,2p)||||0.9520 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|6-311++G(2df,2pd)||||0.9520 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|6-311++G(3df,3pd)||||0.9530 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|6-311++G(d,p)||||0.9530 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|6-311G||||0.9650 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|6-311G(d,p)||||0.9530 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|aug-cc-CpVQZ||||0.9540 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|aug-cc-CpVTZ||||0.9550 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|aug-cc-pVDZ||||0.9560 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|aug-cc-pVQZ||||0.9540 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|aug-cc-pVTZ||||0.9540 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|cc-CpVQZ||||0.9530 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|cc-CpVTZ||||0.9550 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|cc-pVDZ||||0.9580 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|cc-pVQZ||||0.9540 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|cc-pVTZ||||0.9540 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|ma-TZVP|0.9760 |||0.9510 |||Truhlar|

|CAM-B3LYP|Sadlej-TZP||||0.9590 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|SPK-ATZP||||0.9540 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|SPK-ATZP-2012||||0.9540 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|SPK-TZP||||0.9540 |||10.1021/acs.jpca.6b12147|

|CAM-B3LYP|SPK-TZP-2012||||0.9540 |||10.1021/acs.jpca.6b12147|

|CCD|3-21G||||0.9720 |||CCCDBD|

|CCD|3-21G(d)||||0.9570 |||CCCDBD|

|CCD|6-31+G(d,p)||||0.9420 |||CCCDBD|

|CCD|6-311+G(3df,2p)||||0.9430 |||CCCDBD|

|CCD|6-311G(d)||||0.9550 |||CCCDBD|

|CCD|6-311G(d,p)||||0.9550 |||CCCDBD|

|CCD|6-31G||||0.9600 |||CCCDBD|

|CCD|6-31G(2df,p)||||0.9470 |||CCCDBD|

|CCD|6-31G(d)||||0.9470 |||CCCDBD|

|CCD|6-31G(d,p)||||0.9380 |||CCCDBD|

|CCD|aug-cc-pVDZ||||0.9650 |||CCCDBD|

|CCD|aug-cc-pVTZ||||0.9570 |||CCCDBD|

|CCD|cc-pVDZ||||0.9570 |||CCCDBD|

|CCD|cc-pVTZ||||0.9340 |||CCCDBD|

|CCD|CEP-121G||||0.9430 |||CCCDBD|

|CCD|CEP-121G*||||0.9430 |||CCCDBD|

|CCD|CEP-31G||||0.9430 |||CCCDBD|

|CCD|CEP-31G*||||0.9430 |||CCCDBD|

|CCD|LANL2DZ||||0.9430 |||CCCDBD|

|CCD|SDD||||0.9430 |||CCCDBD|

|CCD|TZVP||||0.9480 |||CCCDBD|

|CCSD|3-21G||||0.9430 |||CCCDBD|

|CCSD|3-21G(d)||||0.9430 |||CCCDBD|

|CCSD|6-31+G(d,p)|0.9686 |1.0043 |1.0145 |0.9436 |||10.1021/jp073974n|

|CCSD|6-31+G(d,p)||||0.9340 |||CCCDBD|

|CCSD|6-311+G(2df,p)|0.9786 ||||||10.1021/jp073974n|

|CCSD|6-311+G(3df,2p)||||0.9430 |||CCCDBD|

|CCSD|6-311+G(d,p)|0.9795 |0.9918 |0.9998 |0.9542 |||10.1021/jp073974n|

|CCSD|6-311G(d)||||0.9540 |||CCCDBD|

|CCSD|6-31G||||0.9430 |||CCCDBD|

|CCSD|6-31G(2df,p)|0.9691 ||||||10.1021/jp073974n|

|CCSD|6-31G(2df,p)||||0.9460 |||CCCDBD|

|CCSD|6-31G(d)|0.9758 |0.9936 |1.0009 |0.9516 |||10.1021/jp073974n|

|CCSD|6-31G(d)||||0.9440 |||CCCDBD|

|CCSD|6-31G(d,p)||||0.9330 |||CCCDBD|

|CCSD|aug-cc-pVTZ||||0.9560 |||CCCDBD|

|CCSD|cc-pVDZ||||0.9470 |||CCCDBD|

|CCSD|cc-pVTZ||||0.9410 |||CCCDBD|

|CCSD|CEP-121G||||0.9430 |||CCCDBD|

|CCSD|CEP-121G*||||0.9430 |||CCCDBD|

|CCSD|CEP-31G||||0.9430 |||CCCDBD|

|CCSD|CEP-31G*||||0.9430 |||CCCDBD|

|CCSD|jul-cc-pVTZ|0.9730 |||0.9480 |||Truhlar|

|CCSD|LANL2DZ||||0.9430 |||CCCDBD|

|CCSD|SDD||||0.9430 |||CCCDBD|

|CCSD | aug-cc-pVDZ|0.9907 ||||||10.1021/jp048233q|

|CCSD | aug-cc-pVTZ|0.9790 ||||||10.1021/jp048233q|

|CCSD | cc-pVDZ|0.9823 ||||||10.1021/jp048233q|

|CCSD | cc-pVQZ|0.9758 ||||||10.1021/jp048233q|

|CCSD | cc-pVTZ|0.9773 ||||||10.1021/jp048233q|

|CCSD(T)|3-21G||||0.9910 |||CCCDBD|

|CCSD(T)|3-21G(d)||||0.9430 |||CCCDBD|

|CCSD(T)|6-31+G(d,p)|0.9779 |1.0391 |1.0555 |0.9522 |||10.1021/jp073974n|

|CCSD(T)|6-31+G(d,p)||||0.9600 |||CCCDBD|

|CCSD(T)|6-311+G(3df,2p)||||0.9870 |||CCCDBD|

|CCSD(T)|6-311+G(d,p)|0.9897 |1.0244 |1.0351 |0.9639 |||10.1021/jp073974n|

|CCSD(T)|6-311G(d)||||0.9630 |||CCCDBD|

|CCSD(T)|6-311G(d,p)||||0.9650 |||CCCDBD|

|CCSD(T)|6-31G||||0.9430 |||CCCDBD|

|CCSD(T)|6-31G(d)|0.9851 |1.0247 |1.0376 |0.9603 |||10.1021/jp073974n|

|CCSD(T)|6-31G(d)||||0.9620 |||CCCDBD|

|CCSD(T)|6-31G(d,p)||||0.9490 |||CCCDBD|

|CCSD(T)|aug-cc-pVDZ||||0.9630 |||CCCDBD|

|CCSD(T)|aug-cc-pVQZ||||0.9750 |||CCCDBD|

|CCSD(T)|aug-cc-pVTZ||||0.9700 |||CCCDBD|

|CCSD(T)|cc-pCVDZ||||0.9710 |||CCCDBD|

|CCSD(T)|cc-pCVTZ||||0.9660 |||CCCDBD|

|CCSD(T)|cc-pV(T+d)Z||||0.9650 |||CCCDBD|

|CCSD(T)|cc-pVDZ||||0.9790 |||CCCDBD|

|CCSD(T)|cc-pVQZ||||0.9700 |||CCCDBD|

|CCSD(T)|cc-pVTZ||||0.9750 |||CCCDBD|

|CCSD(T)|CEP-121G||||0.9430 |||CCCDBD|

|CCSD(T)|CEP-121G*||||0.9430 |||CCCDBD|

|CCSD(T)|CEP-31G||||0.9430 |||CCCDBD|

|CCSD(T)|CEP-31G*||||0.9430 |||CCCDBD|

|CCSD(T)|jul-cc-pVTZ|0.9840 |||0.9580 |||Truhlar|

|CCSD(T)|LANL2DZ||||0.9430 |||CCCDBD|

|CCSD(T)|SDD||||0.9430 |||CCCDBD|

|CCSD(T) | aug-cc-pVDZ|1.0011 ||||||10.1021/jp048233q|

|CCSD(T) | aug-cc-pVTZ|0.9900 ||||||10.1021/jp048233q|

|CCSD(T) | cc-pVDZ|0.9913 ||||||10.1021/jp048233q|

|CCSD(T) | cc-pVQZ|0.9867 ||||||10.1021/jp048233q|

|CCSD(T) | cc-pVTZ|0.9878 ||||||10.1021/jp048233q|

|CCSD(T)=FULL|6-31G(d)||||0.9710 |||CCCDBD|

|CCSD(T)=FULL|aug-cc-pVDZ||||0.9710 |||CCCDBD|

|CCSD(T)=FULL|aug-cc-pVQZ||||0.9580 |||CCCDBD|

|CCSD(T)=FULL|aug-cc-pVTZ||||0.9640 |||CCCDBD|

|CCSD(T)=FULL|cc-pCVDZ||||0.9690 |||CCCDBD|

|CCSD(T)=FULL|cc-pCVTZ||||0.9660 |||CCCDBD|

|CCSD(T)=FULL|cc-pV(T+d)Z||||0.9590 |||CCCDBD|

|CCSD(T)=FULL|cc-pVDZ||||0.9630 |||CCCDBD|

|CCSD(T)=FULL|cc-pVQZ||||0.9660 |||CCCDBD|

|CCSD(T)=FULL|cc-pVTZ||||0.9580 |||CCCDBD|

|CCSD(T)-F12|jul-cc-pVTZ|0.9810 |||0.9550 |||Truhlar|

|CCSD=FULL|6-31G(2df,p)||||0.9420 |||CCCDBD|

|CCSD=FULL|6-31G(d)||||0.9500 |||CCCDBD|

|CCSD=FULL|aug-cc-pVTZ||||0.9510 |||CCCDBD|

|CCSD=FULL|cc-pVTZ||||0.9480 |||CCCDBD|

|CCSD-F12|jul-cc-pVTZ|0.9710 |||0.9460 |||Truhlar|

|CID|3-21G||||0.9320 |||CCCDBD|

|CID|3-21G(d)||||0.9310 |||CCCDBD|

|CID|6-31+G(d,p)||||0.9240 |||CCCDBD|

|CID|6-311+G(3df,2p)||||0.9240 |||CCCDBD|

|CID|6-311G(d)||||0.9290 |||CCCDBD|

|CID|6-31G||||0.9350 |||CCCDBD|

|CID|6-31G(d)||||0.9240 |||CCCDBD|

|CID|6-31G(d,p)||||0.9240 |||CCCDBD|

|CID|cc-pVDZ||||0.9240 |||CCCDBD|

|CID|cc-pVTZ||||0.9270 |||CCCDBD|

|CID|CEP-121G||||0.9240 |||CCCDBD|

|CID|CEP-121G*||||0.9240 |||CCCDBD|

|CID|CEP-31G||||0.9240 |||CCCDBD|

|CID|CEP-31G*||||0.9240 |||CCCDBD|

|CID|LANL2DZ||||0.9240 |||CCCDBD|

|CID|SDD||||0.9240 |||CCCDBD|

|CISD|3-21G||||0.9410 |||CCCDBD|

|CISD|3-21G(d)||||0.9340 |||CCCDBD|

|CISD|6-31+G(d,p)||||0.9220 |||CCCDBD|

|CISD|6-311+G(3df,2p)||||0.9220 |||CCCDBD|

|CISD|6-311G(d)||||0.9250 |||CCCDBD|

|CISD|6-31G||||0.9380 |||CCCDBD|

|CISD|6-31G(d)||||0.9260 |||CCCDBD|

|CISD|6-31G(d,p)||||0.9180 |||CCCDBD|

|CISD|cc-pVDZ||||0.9220 |||CCCDBD|

|CISD|cc-pVTZ||||0.9300 |||CCCDBD|

|CISD|CEP-121G||||0.9220 |||CCCDBD|

|CISD|CEP-121G*||||0.9220 |||CCCDBD|

|CISD|CEP-31G||||0.9220 |||CCCDBD|

|CISD|CEP-31G*||||0.9220 |||CCCDBD|

|CISD|LANL2DZ||||0.9220 |||CCCDBD|

|CISD|SDD||||0.9220 |||CCCDBD|

|DREIDING|||||0.9360 |||CCCDBD|

|DSD-BP86|aug'-cc-pVTZ+d|0.9817 |0.9864 |0.9912 |0.9592 |0.9944 ||10.1021/acs.jctc.6b00554|

|DSD-PBEP86|aug'-cc-pVTZ+d|0.9830 |0.9876 |0.9923 |0.9605 |0.9954 ||10.1021/acs.jctc.6b00554|

|DSD-PBEPBE|aug'-cc-pVTZ+d|0.9834 |0.9899 |0.9948 |0.9609 |0.9979 ||10.1021/acs.jctc.6b00554|

|DuT-D3|aug'-cc-pVTZ+d|0.9769 |0.9828 |0.9871 |0.9546 |0.9897 ||10.1021/acs.jctc.6b00554|

|DuT-D3|cc-pVTZ|0.9756 |0.9813 |0.9855 |0.9532 |0.9871 ||10.1021/acs.jctc.6b00554|

|DuT-D3|def2-TZVP|0.9766 |0.9781 |0.9815 |0.9541 |0.9838 ||10.1021/acs.jctc.6b00554|

|DuT-D3|maug-cc-pVTZ|0.9765 |0.9831 |0.9874 |0.9539 |0.9899 ||10.1021/acs.jctc.6b00554|

|EDF1|6-31+G(d,p)|1.0037 |1.0448 |1.0503 |0.9820 |||10.1021/jp073974n|

|EDF1|6-311+G(d,p)|1.0066 |1.0486 |1.0586 |0.9858 |||10.1021/jp073974n|

|EDF1|6-31G(d)|1.0006 |1.0402 |1.0440 |0.9798 |||10.1021/jp073974n|

|EDF2|6-31+G(d,p)|0.9847 |1.0000 |1.0037 |0.9627 |||10.1021/jp073974n|

|EDF2|6-311+G(d,p)|0.9879 |1.0069 |1.0149 |0.9668 |||10.1021/jp073974n|

|EDF2|6-31G(d)|0.9805 |0.9947 |0.9972 |0.9595 |||10.1021/jp073974n|

|G96-LYP|6-31+G(d,p)|1.0148 |1.0642 |1.0685 |0.9944 |||10.1021/jp073974n|

|G96-LYP|6-311+G(2df,p)|1.0166 |1.0484 |1.0522 |0.9970 |||10.1021/jp073974n|

|G96-LYP|6-311+G(d,p)|1.0168 |1.0698 |1.0798 |0.9977 |||10.1021/jp073974n|

|G96-LYP|6-31G(2df,p)|1.0143 |1.0457 |1.0492 |0.9948 |||10.1021/jp073974n|

|G96-LYP|6-31G(d)|1.0121 |1.0600 |1.0643 |0.9923 |||10.1021/jp073974n|

|G96LYP80|6-311+G(d,p)|0.9110 |||0.9240 |||Truhlar|

|G96LYP82|MG3S|0.9070 |||0.9200 |||Truhlar|

|GAM|def2-TZVP|0.9800 |||0.9550 |||Truhlar|

|GAM|ma-TZVP|0.9810 |||0.9560 |||Truhlar|

|HCTH147|6-31+G(d,p)|0.9999 |1.0372 |1.0420 |0.9771 |||10.1021/jp073974n|

|HCTH147|6-311+G(2df,p)|1.0037 |1.0199 |1.0233 |0.9820 |||10.1021/jp073974n|

|HCTH147|6-311+G(d,p)|1.0028 |1.0404 |1.0486 |0.9812 |||10.1021/jp073974n|

|HCTH147|6-31G(2df,p)|0.9998 |1.0193 |1.0220 |0.9781 |||10.1021/jp073974n|

|HCTH147|6-31G(d)|0.9964 |1.0325 |1.0357 |0.9748 |||10.1021/jp073974n|

|HCTH407|6-31+G(d,p)|0.9950 |1.0292 |1.0342 |0.9728 |||10.1021/jp073974n|

|HCTH407|6-311+G(2df,p)|0.9993 |1.0124 |1.0168 |0.9778 |||10.1021/jp073974n|

|HCTH407|6-311+G(d,p)|0.9981 |1.0322 |1.0399 |0.9765 |||10.1021/jp073974n|

|HCTH407|6-31G(2df,p)|0.9951 |1.0118 |1.0149 |0.9735 |||10.1021/jp073974n|

|HCTH407|6-31G(d)|0.9911 |1.0240 |1.0273 |0.9698 |||10.1021/jp073974n|

|HCTH93|6-31+G(d,p)|0.9991 |1.0357 |1.0410 |0.9760 |||10.1021/jp073974n|

|HCTH93|6-311+G(2df,p)|1.0033 |1.0185 |1.0224 |0.9810 |||10.1021/jp073974n|

|HCTH93|6-311+G(d,p)|1.0022 |1.0383 |1.0466 |0.9799 |||10.1021/jp073974n|

|HCTH93|6-31G(2df,p)|0.9992 |1.0182 |1.0214 |0.9768 |||10.1021/jp073974n|

|HCTH93|6-31G(d)|0.9957 |1.0311 |1.0347 |0.9734 |||10.1021/jp073974n|

|HCTH93|pc-0|1.0020 |0.9330 |0.9108 |segmented|1.0540 |0.9748 |10.1002/jcc.23073|

|HCTH93|pc-1|1.0000 |0.9806 |0.9811 |segmented|0.9995 |0.9752 |10.1002/jcc.23073|

|HCTH93|pc-2|1.0020 |0.9788 |0.9765 |segmented|1.0050 |0.9785 |10.1002/jcc.23073|

|HCTH93|pc-3|1.0030 |0.9789 |0.9765 |segmented|1.0070 |0.9798 |10.1002/jcc.23073|

|HCTH93|pc-4|1.0030 |0.9787 |0.9763 |segmented|1.0060 |0.9798 |10.1002/jcc.23073|

|HF|3-21G|0.9207 |0.9444 |0.9666 |0.9085 |||10.1021/jp960976r|

|HF|3-21G||||0.9060 |||CCCDBD|

|HF|3-21G|0.9190 |||0.8950 |||Truhlar|

|HF|3-21G(d)||||0.9030 |||CCCDBD|

|HF|6-31+G(d)|0.9154 |0.8943 |0.9024 |0.8970 |||10.1021/jp073974n|

|HF|6-31+G(d)|0.9153 |0.8945 |0.9027 |0.8970 |||10.1021/jp960976r|

|HF|6-31+G(d)|0.9110 |||0.8870 |||Truhlar|

|HF|6-31+G(d,p)|0.9200 |0.8955 |0.9035 |0.9007 |||10.1021/jp073974n|

|HF|6-31+G(d,p)||||0.9040 |||CCCDBD|

|HF|6-31+G(d,p)|0.9150 |||0.8910 |||Truhlar|

|HF|6-311++G(3df,3pd)|0.9265 |0.8864 |0.8938 |0.9070 |||10.1021/jp073974n|

|HF|6-311+G(2d,p)|0.9273 |0.8964 |0.9044 |0.9073 |||10.1021/jp073974n|

|HF|6-311+G(2df,p)|0.9268 |0.8885 |0.8959 |0.9073 |||10.1021/jp073974n|

|HF|6-311+G(2df,p)||0.8885 |0.8959 |0.9073 |||10.1021/jp073974n|

|HF|6-311+G(3d,p)|0.9268 |0.8938 |0.9013 |0.9070 |||10.1021/jp073974n|

|HF|6-311+G(3df,2p)|0.9260 |0.8875 |0.8949 |0.9068 |||10.1021/jp073974n|

|HF|6-311+G(3df,2p)||||0.9090 |||CCCDBD|

|HF|6-311+G(3df,3pd)|0.9265 |0.8864 |0.8938 |0.9070 |||10.1021/jp073974n|

|HF|6-311+G(3df,p)|0.9262 |0.8878 |0.8953 |0.9066 |||10.1021/jp073974n|

|HF|6-311+G(d)|0.9222 |0.8957 |0.9030 |0.9023 |||10.1021/jp073974n|

|HF|6-311+G(d,p)|0.9255 |0.8967 |0.9041 |0.9059 |||10.1021/jp073974n|

|HF|6-311G(d)|0.9214 |0.8947 |0.9018 |0.9013 |||10.1021/jp073974n|

|HF|6-311G(d)||||0.9040 |||CCCDBD|

|HF|6-311G(d,p)|0.9247 |0.8951 |0.9021 |0.9051 |||10.1021/jp073974n|

|HF|6-311G(d,p)|0.9248 |0.8951 |0.9021 |0.9051 |||10.1021/jp960976r|

|HF|6-311G(d,p)||||0.9090 |||CCCDBD|

|HF|6-311G(d,p)|0.9200 |||0.8960 |||Truhlar|

|HF|6-311G(df,p)|0.9247 |0.8908 |0.8981 |0.9054 |||10.1021/jp960976r|

|HF|6-311G(df,p)|0.9200 |||0.8960 |||Truhlar|

|HF|6-31G||||0.9030 |||CCCDBD|

|HF|6-31G(2df,p)|0.9222 |0.8878 |0.8949 |0.9035 |||10.1021/jp073974n|

|HF|6-31G(2df,p)||0.8878 |0.8949 |0.9035 |||10.1021/jp073974n|

|HF|6-31G(2df,p)||||0.9060 |||CCCDBD|

|HF|6-31G(d)|0.9135 |0.8902 |0.8978 |0.8953 |||10.1021/jp073974n|

|HF|6-31G(d)|0.9135 |0.8905 |0.8978 |0.8953 |||10.1021/jp960976r|

|HF|6-31G(d)||||0.8990 |||CCCDBD|

|HF|6-31G(d)|0.9090 |||0.8850 |||Truhlar|

|HF|6-31G(d,p)|0.9181 |0.8913 |0.8991 |0.8992 |||10.1021/jp073974n|

|HF|6-31G(d,p)|0.9181 |0.8912 |0.8990 |0.8992 |||10.1021/jp960976r|

|HF|6-31G(d,p)||||0.9030 |||CCCDBD|

|HF|6-31G(d,p)|0.9130 |||0.8890 |||Truhlar|

|HF|aug-cc-pVDZ|0.9232 |1.1169 |1.1254 ||||10.1021/jp048233q|

|HF|aug-cc-pVDZ|0.9298 |0.9126 |0.9208 |0.9082 |||10.1021/jp073974n|

|HF|aug-cc-pVDZ||||0.9110 |||CCCDBD|

|HF|aug-cc-pVQZ|0.9211 |1.1272 |1.1352 ||||10.1021/jp048233q|

|HF|aug-cc-pVQZ|0.9264 |0.8908 |0.8985 |0.9073 |||10.1021/jp073974n|

|HF|aug-cc-pVQZ||||0.9090 |||CCCDBD|

|HF|aug-cc-pVTZ|0.9216 |1.1259 |1.1342 ||||10.1021/jp048233q|

|HF|aug-cc-pVTZ|0.9269 |0.8929 |0.9009 |0.9076 |||10.1021/jp073974n|

|HF|aug-cc-pVTZ||||0.9100 |||CCCDBD|

|HF|cc-pCVDZ||||0.9160 |||CCCDBD|

|HF|cc-pCVTZ||||0.9130 |||CCCDBD|

|HF|cc-pV(T+d)Z||||0.9100 |||CCCDBD|

|HF|cc-pVDZ|0.9204 |1.1254 |1.1370 ||||10.1021/jp048233q|

|HF|cc-pVDZ|0.9258 |0.9023 |0.9090 |0.9052 |||10.1021/jp073974n|

|HF|cc-pVDZ||||0.9080 |||CCCDBD|

|HF|cc-pVQZ|0.9202 |1.1284 |1.1370 ||||10.1021/jp048233q|

|HF|cc-pVQZ|0.9263 |0.8902 |0.8978 |0.9072 |||10.1021/jp073974n|

|HF|cc-pVQZ||||0.9080 |||CCCDBD|

|HF|cc-pVTZ|0.9213 |1.1278 |1.1363 ||||10.1021/jp048233q|

|HF|cc-pVTZ|0.9265 |0.8915 |0.8992 |0.9072 |||10.1021/jp073974n|

|HF|cc-pVTZ||||0.9100 |||CCCDBD|

|HF|CEP-121G||||0.9130 |||CCCDBD|

|HF|CEP-121G*||||0.9030 |||CCCDBD|

|HF|CEP-31G||||0.9010 |||CCCDBD|

|HF|CEP-31G*||||0.8980 |||CCCDBD|

|HF|LANL2DZ||||0.9000 |||CCCDBD|

|HF|MG3S|0.9190 |||0.8950 |||Truhlar|

|HF|Sadlej_pVTZ||||0.9130 |||CCCDBD|

|HF|SDD||||0.9000 |||CCCDBD|

|HF|STO-3G||||0.8170 |||CCCDBD|

|HF|TZV2P|0.9256 |0.8979 |0.9054 |0.9058 |||10.1021/jp073974n|

|HF|TZVP||||0.9090 |||CCCDBD|

|HFLYP|MG3S|0.8990 |||0.8760 |||Truhlar|

|HSEh1PBE|3-21G||||0.9630 |||CCCDBD|

|HSEh1PBE|6-31+G(d,p)||||0.9550 |||CCCDBD|

|HSEh1PBE|6-311G(d)||||0.9600 |||CCCDBD|

|HSEh1PBE|6-31G(d)||||0.9510 |||CCCDBD|

|HSEh1PBE|6-31G(d,p)||||0.9540 |||CCCDBD|

|HSEh1PBE|cc-pVDZ||||0.9620 |||CCCDBD|

|HSEh1PBE|cc-pVTZ||||0.9610 |||CCCDBD|

|HSEh1PBE|ma-TZVP|0.9790 |||0.9540 |||Truhlar|

|LSDA|3-21G||||0.9840 |||CCCDBD|

|LSDA|3-21G(d)||||0.9820 |||CCCDBD|

|LSDA|6-31+G(d,p)||||0.9840 |||CCCDBD|

|LSDA|6-311G(d)||||0.9840 |||CCCDBD|

|LSDA|6-311G(d,p)||||0.9880 |||CCCDBD|

|LSDA|6-31G||||0.9800 |||CCCDBD|

|LSDA|6-31G(2df,p)||||0.9840 |||CCCDBD|

|LSDA|6-31G(d)||||0.9810 |||CCCDBD|

|LSDA|6-31G(d,p)||||0.9810 |||CCCDBD|

|LSDA|aug-cc-pVDZ||||0.9890 |||CCCDBD|

|LSDA|aug-cc-pVTZ||||1.0110 |||CCCDBD|

|LSDA|cc-pV(T+d)Z||||0.9900 |||CCCDBD|

|LSDA|cc-pVDZ||||0.9890 |||CCCDBD|

|LSDA|cc-pVTZ||||0.9890 |||CCCDBD|

|LSDA|STO-3G||||0.8960 |||CCCDBD|

|LSDA|TZVP||||0.9880 |||CCCDBD|

|M05|6-31+G(d,p)|0.9787 |0.9761 |0.9771 |0.9542 |||10.1021/jp073974n|

|M05|6-311+G(2df,p)|0.9851 |0.9571 |0.9548 |0.9614 |||10.1021/jp073974n|

|M05|6-311+G(d,p)|0.9841 |0.9752 |0.9757 |0.9601 |||10.1021/jp073974n|

|M05|6-31G(2df,p)|0.9809 |0.9558 |0.9555 |0.9582 |||10.1021/jp073974n|

|M05|6-31G(d)|0.9736 |0.9712 |0.9715 |0.9492 |||10.1021/jp073974n|

|M05|aug-cc-pVTZ|0.9780 |||0.9530 |||Truhlar|

|M05|def2-TZVP|0.9780 |||0.9520 |||Truhlar|

|M05|ma-TZVP|0.9790 |||0.9540 |||Truhlar|

|M05|maug-cc-pVTZ|0.9780 |||0.9530 |||Truhlar|

|M05|MG3S|0.9770 |||0.9510 |||Truhlar|

|M05|pc-0|0.9770 |0.9983 |0.9772 |segmented|1.0280 |0.9516 |10.1002/jcc.23073|

|M05|pc-1|0.9751 |1.0470 |1.0560 |segmented|0.9563 |0.9524 |10.1002/jcc.23073|

|M05|pc-2|0.9771 |1.0460 |1.0500 |segmented|0.9634 |0.9545 |10.1002/jcc.23073|

|M05|pc-3|0.9806 |1.0420 |1.0430 |segmented|0.9713 |0.9576 |10.1002/jcc.23073|

|M05|pc-4|0.9848 |0.9916 |0.9916 |segmented|1.0600 |0.9590 |10.1002/jcc.23073|

|M05-2X|6-31+G(d,p)|0.9631 |0.9504 |0.9445 |0.9419 |||10.1021/jp073974n|

|M05-2X|6-31+G(d,p)|0.9610 |||0.9360 |||Truhlar|

|M05-2X|6-311+G(2df,p)|0.9663 |0.9297 |0.9206 |0.9444 |||10.1021/jp073974n|

|M05-2X|6-311+G(d,p)|0.9658 |0.9467 |0.9398 |0.9446 |||10.1021/jp073974n|

|M05-2X|6-31G(2df,p)|0.9657 |0.9321 |0.9239 |0.9450 |||10.1021/jp073974n|

|M05-2X|6-31G(d)|0.9580 |0.9470 |0.9425 |0.9373 |||10.1021/jp073974n|

|M05-2X|aug-cc-pVTZ|0.9640 |||0.9390 |||Truhlar|

|M05-2X|def2-TZVPP|0.9620 |||0.9380 |||Truhlar|

|M05-2X|ma-TZVP|0.9650 |||0.9400 |||Truhlar|

|M05-2X|maug-cc-pVTZ|0.9640 |||0.9390 |||Truhlar|

|M05-2X|MG3S|0.9620 |||0.9370 |||Truhlar|

|M05-2X|pc-0|0.9635 |1.0060 |0.9700 |segmented|1.1110 |0.9367 |10.1002/jcc.23073|

|M05-2X|pc-1|0.9656 |1.0470 |1.0430 |segmented|0.9725 |0.9447 |10.1002/jcc.23073|

|M05-2X|pc-2|0.9661 |1.0560 |1.0520 |segmented|0.9688 |0.9470 |10.1002/jcc.23073|

|M05-2X|pc-3|0.9676 |1.0510 |1.0410 |segmented|0.9852 |0.9483 |10.1002/jcc.23073|

|M05-2X|pc-4|0.9670 |1.0360 |1.0360 |segmented|1.0566 |0.9470 |10.1002/jcc.23073|

|M06|6-31+G(d,p)|0.9800 |||0.9500 |||Truhlar|

|M06|6-311++G(2d,2p)||||0.9610 |||10.1021/acs.jpca.6b12147|

|M06|6-311++G(2df,2pd)||||0.9590 |||10.1021/acs.jpca.6b12147|

|M06|6-311++G(3df,3pd)||||0.9610 |||10.1021/acs.jpca.6b12147|

|M06|6-311++G(d,p)||||0.9610 |||10.1021/acs.jpca.6b12147|

|M06|6-311G||||0.9700 |||10.1021/acs.jpca.6b12147|

|M06|6-311G(d,p)||||0.9600 |||10.1021/acs.jpca.6b12147|

|M06|aug-cc-CpVQZ||||0.9570 |||10.1021/acs.jpca.6b12147|

|M06|aug-cc-CpVTZ||||0.9630 |||10.1021/acs.jpca.6b12147|

|M06|aug-cc-pVDZ||||0.9620 |||10.1021/acs.jpca.6b12147|

|M06|aug-cc-pVQZ||||0.9570 |||10.1021/acs.jpca.6b12147|

|M06|aug-cc-pVTZ||||0.9630 |||10.1021/acs.jpca.6b12147|

|M06|aug-cc-pVTZ|0.9840 |||0.9580 |||Truhlar|

|M06|cc-CpVQZ||||0.9570 |||10.1021/acs.jpca.6b12147|

|M06|cc-CpVTZ||||0.9630 |||10.1021/acs.jpca.6b12147|

|M06|cc-pVDZ||||0.9620 |||10.1021/acs.jpca.6b12147|

|M06|cc-pVQZ||||0.9570 |||10.1021/acs.jpca.6b12147|

|M06|cc-pVTZ||||0.9600 |||10.1021/acs.jpca.6b12147|

|M06|def2-TZVP|0.9820 |||0.9560 |||Truhlar|

|M06|def2-TZVPP|0.9790 |||0.9530 |||Truhlar|

|M06|ma-TZVP|0.9820 |||0.9560 |||Truhlar|

|M06|maug-cc-pVTZ|0.9820 |||0.9560 |||Truhlar|

|M06|MG3S|0.9810 |||0.9550 |||Truhlar|

|M06|pc-0|0.9860 |0.9945 |0.9744 |segmented|1.0210 |0.9628 |10.1002/jcc.23073|

|M06|pc-1|0.9863 |1.0420 |1.0520 |segmented|0.9563 |0.9648 |10.1002/jcc.23073|

|M06|pc-2|0.9849 |1.0500 |1.0560 |segmented|0.9577 |0.9638 |10.1002/jcc.23073|

|M06|pc-3|0.9829 |1.0440 |1.0450 |segmented|0.9695 |0.9630 |10.1002/jcc.23073|

|M06|pc-4|0.9853 |1.0070 |1.0070 |segmented|1.0418 |0.9645 |10.1002/jcc.23073|

|M06|Sadlej-TZP||||0.9680 |||10.1021/acs.jpca.6b12147|

|M06|SPK-ATZP||||0.9610 |||10.1021/acs.jpca.6b12147|

|M06|SPK-ATZP-2012||||0.9620 |||10.1021/acs.jpca.6b12147|

|M06|SPK-TZP||||0.9610 |||10.1021/acs.jpca.6b12147|

|M06|SPK-TZP-2012||||0.9610 |||10.1021/acs.jpca.6b12147|

|M06-2X|6-31+G(d,p)|0.9670 |||0.9400 |||Truhlar|

|M06-2x|6-311++G(2d,2p)||||0.9470 |||10.1021/acs.jpca.6b12147|

|M06-2x|6-311++G(2df,2pd)||||0.9470 |||10.1021/acs.jpca.6b12147|

|M06-2x|6-311++G(3df,3pd)||||0.9470 |||10.1021/acs.jpca.6b12147|

|M06-2x|6-311++G(d,p)||||0.9470 |||10.1021/acs.jpca.6b12147|

|M06-2X|6-311++G(d,p)|0.9700 |||0.9440 |||Truhlar|

|M06-2X|6-311+G(d,p)|0.9700 |||0.9440 |||Truhlar|

|M06-2x|6-311G||||0.9590 |||10.1021/acs.jpca.6b12147|

|M06-2x|6-311G(d,p)||||0.9460 |||10.1021/acs.jpca.6b12147|

|M06-2X|6-31G(2df,p)||||0.9520 |||CCCDBD|

|M06-2X|6-31G(d)||||0.9470 |||CCCDBD|

|M06-2x|aug-cc-CpVQZ||||0.9480 |||10.1021/acs.jpca.6b12147|

|M06-2x|aug-cc-CpVTZ||||0.9490 |||10.1021/acs.jpca.6b12147|

|M06-2x|aug-cc-pVDZ||||0.9500 |||10.1021/acs.jpca.6b12147|

|M06-2x|aug-cc-pVQZ||||0.9480 |||10.1021/acs.jpca.6b12147|

|M06-2x|aug-cc-pVTZ||||0.9490 |||10.1021/acs.jpca.6b12147|

|M06-2X|aug-cc-pVTZ||||0.9560 |||CCCDBD|

|M06-2X|aug-cc-pVTZ|0.9710 |||0.9460 |||Truhlar|

|M06-2x|cc-CpVQZ||||0.9480 |||10.1021/acs.jpca.6b12147|

|M06-2x|cc-CpVTZ||||0.9490 |||10.1021/acs.jpca.6b12147|

|M06-2x|cc-pVDZ||||0.9510 |||10.1021/acs.jpca.6b12147|

|M06-2x|cc-pVQZ||||0.9480 |||10.1021/acs.jpca.6b12147|

|M06-2x|cc-pVTZ||||0.9480 |||10.1021/acs.jpca.6b12147|

|M06-2X|cc-pVTZ||||0.9550 |||CCCDBD|

|M06-2X|def2-QZVP|0.9700 |||0.9450 |||Truhlar|

|M06-2X|def2-TZVP|0.9710 |||0.9460 |||Truhlar|

|M06-2X|def2-TZVPP|0.9700 |||0.9450 |||Truhlar|

|M06-2X|ma-TZVP|0.9720 |||0.9470 |||Truhlar|

|M06-2X|maug-cc-pV(T+d)Z|0.9710 |||0.9450 |||Truhlar|

|M06-2X|MG3S|0.9700 |||0.9440 |||Truhlar|

|M06-2X|pc-0|0.9737 |0.9969 |0.9691 |segmented|1.0360 |0.9510 |10.1002/jcc.23073|

|M06-2X|pc-1|0.9728 |1.0500 |1.0520 |segmented|0.9603 |0.9541 |10.1002/jcc.23073|

|M06-2X|pc-2|0.9728 |1.0590 |1.0610 |segmented|0.9559 |0.9557 |10.1002/jcc.23073|

|M06-2X|pc-3|0.9734 |1.0540 |1.0540 |segmented|0.9631 |0.9568 |10.1002/jcc.23073|

|M06-2X|pc-4|0.9733 |1.0550 |1.0540 |segmented|0.9631 |0.9566 |10.1002/jcc.23073|

|M06-2x|Sadlej-TZP||||0.9520 |||10.1021/acs.jpca.6b12147|

|M06-2x|SPK-ATZP||||0.9480 |||10.1021/acs.jpca.6b12147|

|M06-2x|SPK-ATZP-2012||||0.9480 |||10.1021/acs.jpca.6b12147|

|M06-2x|SPK-TZP||||0.9480 |||10.1021/acs.jpca.6b12147|

|M06-2x|SPK-TZP-2012||||0.9480 |||10.1021/acs.jpca.6b12147|

|M06-HF|6-31+G(d,p)|0.9540 |||0.9310 |||Truhlar|

|M06-HF|6-311++G(2d,2p)||||0.9290 |||10.1021/acs.jpca.6b12147|

|M06-HF|6-311++G(2df,2pd)||||0.9300 |||10.1021/acs.jpca.6b12147|

|M06-HF|6-311++G(3df,3pd)||||0.9270 |||10.1021/acs.jpca.6b12147|

|M06-HF|6-311++G(d,p)||||0.9300 |||10.1021/acs.jpca.6b12147|

|M06-HF|6-311G||||0.9500 |||10.1021/acs.jpca.6b12147|

|M06-HF|6-311G(d,p)||||0.9310 |||10.1021/acs.jpca.6b12147|

|M06-HF|aug-cc-CpVQZ||||0.9310 |||10.1021/acs.jpca.6b12147|

|M06-HF|aug-cc-CpVTZ||||0.9310 |||10.1021/acs.jpca.6b12147|

|M06-HF|aug-cc-pVDZ||||0.9370 |||10.1021/acs.jpca.6b12147|

|M06-HF|aug-cc-pVQZ||||0.9310 |||10.1021/acs.jpca.6b12147|

|M06-HF|aug-cc-pVTZ||||0.9320 |||10.1021/acs.jpca.6b12147|

|M06-HF|aug-cc-pVTZ|0.9610 |||0.9360 |||Truhlar|

|M06-HF|cc-CpVQZ||||0.9310 |||10.1021/acs.jpca.6b12147|

|M06-HF|cc-CpVTZ||||0.9310 |||10.1021/acs.jpca.6b12147|

|M06-HF|cc-pVDZ||||0.9380 |||10.1021/acs.jpca.6b12147|

|M06-HF|cc-pVQZ||||0.9310 |||10.1021/acs.jpca.6b12147|

|M06-HF|cc-pVTZ||||0.9310 |||10.1021/acs.jpca.6b12147|

|M06-HF|def2-TZVPP|0.9580 |||0.9320 |||Truhlar|

|M06-HF|ma-TZVP|0.9570 |||0.9320 |||Truhlar|

|M06-HF|maug-cc-pVTZ|0.9590 |||0.9340 |||Truhlar|

|M06-HF|MG3S|0.9550 |||0.9300 |||Truhlar|

|M06-HF|Sadlej-TZP||||0.9340 |||10.1021/acs.jpca.6b12147|

|M06-HF|SPK-ATZP||||0.9300 |||10.1021/acs.jpca.6b12147|

|M06-HF|SPK-ATZP-2012||||0.9300 |||10.1021/acs.jpca.6b12147|

|M06-HF|SPK-TZP||||0.9300 |||10.1021/acs.jpca.6b12147|

|M06-HF|SPK-TZP-2012||||0.9300 |||10.1021/acs.jpca.6b12147|

|M06-L|6-31+G(d,p)|0.9780 |||0.9530 |||Truhlar|

|M06-L|6-311++G(2d,2p)||||0.9630 |||10.1021/acs.jpca.6b12147|

|M06-L|6-311++G(2df,2pd)||||0.9630 |||10.1021/acs.jpca.6b12147|

|M06-L|6-311++G(3df,3pd)||||0.9650 |||10.1021/acs.jpca.6b12147|

|M06-L|6-311++G(d,p)||||0.9630 |||10.1021/acs.jpca.6b12147|

|M06-L|6-311G||||0.9750 |||10.1021/acs.jpca.6b12147|

|M06-L|6-311G(d,p)||||0.9630 |||10.1021/acs.jpca.6b12147|

|M06-L|aug-cc-CpVQZ||||0.9590 |||10.1021/acs.jpca.6b12147|

|M06-L|aug-cc-CpVTZ||||0.9660 |||10.1021/acs.jpca.6b12147|

|M06-L|aug-cc-pVDZ||||0.9630 |||10.1021/acs.jpca.6b12147|

|M06-L|aug-cc-pVQZ||||0.9590 |||10.1021/acs.jpca.6b12147|

|M06-L|aug-cc-pVTZ||||0.9650 |||10.1021/acs.jpca.6b12147|

|M06-L|aug-cc-pVTZ|0.9800 |||0.9550 |||Truhlar|

|M06-L|cc-CpVQZ||||0.9590 |||10.1021/acs.jpca.6b12147|

|M06-L|cc-CpVTZ||||0.9650 |||10.1021/acs.jpca.6b12147|

|M06-L|cc-pVDZ||||0.9640 |||10.1021/acs.jpca.6b12147|

|M06-L|cc-pVQZ||||0.9590 |||10.1021/acs.jpca.6b12147|

|M06-L|cc-pVTZ||||0.9630 |||10.1021/acs.jpca.6b12147|

|M06-L|def2-TZVP|0.9760 |||0.9510 |||Truhlar|

|M06-L|def2-TZVPP|0.9760 |||0.9560 |||Truhlar|

|M06-L|ma-TZVP|0.9770 |||0.9520 |||Truhlar|

|M06-L|maug-cc-pVTZ|0.9770 |||0.9520 |||Truhlar|

|M06-L|MG3S|0.9780 |||0.9580 |||Truhlar|

|M06-L|Sadlej-TZP||||0.9680 |||10.1021/acs.jpca.6b12147|

|M06-L|SPK-ATZP||||0.9640 |||10.1021/acs.jpca.6b12147|

|M06-L|SPK-ATZP-2012||||0.9650 |||10.1021/acs.jpca.6b12147|

|M06-L|SPK-TZP||||0.9630 |||10.1021/acs.jpca.6b12147|

|M06-L|SPK-TZP-2012||||0.9640 |||10.1021/acs.jpca.6b12147|

|M08-HX|6-31+G(d,p)|0.9720 |||0.9440 |||Truhlar|

|M08-HX|aug-cc-pVTZ|0.9750 |||0.9500 |||Truhlar|

|M08-HX|cc-pVTZ+|0.9740 |||0.9460 |||Truhlar|

|M08-HX|def2-TZVPP|0.9730 |||0.9450 |||Truhlar|

|M08-HX|jun-cc-pVTZ|0.9740 |||0.9470 |||Truhlar|

|M08-HX|ma-TZVP|0.9760 |||0.9510 |||Truhlar|

|M08-HX|maug-cc-pVTZ|0.9760 |||0.9510 |||Truhlar|

|M08-HX|MG3S|0.9730 |||0.9460 |||Truhlar|

|M08-SO|6-31+G(d,p)|0.9790 |||0.9510 |||Truhlar|

|M08-SO|aug-cc-pVTZ|0.9850 |||0.9590 |||Truhlar|

|M08-SO|cc-pVTZ+|0.9820 |||0.9560 |||Truhlar|

|M08-SO|def2-TZVPP|0.9800 |||0.9540 |||Truhlar|

|M08-SO|ma-TZVP|0.9840 |||0.9580 |||Truhlar|

|M08-SO|maug-cc-pVTZ|0.9830 |||0.9570 |||Truhlar|

|M08-SO|MG3|0.9840 |||0.9590 |||Truhlar|

|M08-SO|MG3S|0.9830 |||0.9560 |||Truhlar|

|M08-SO|MG3SXP|0.9840 |||0.9570 |||Truhlar|

|M11|6-311++G(2d,2p)||||0.9540 |||10.1021/acs.jpca.6b12147|

|M11|6-311++G(2df,2pd)||||0.9530 |||10.1021/acs.jpca.6b12147|

|M11|6-311++G(3df,3pd)||||0.9540 |||10.1021/acs.jpca.6b12147|

|M11|6-311++G(d,p)||||0.9570 |||10.1021/acs.jpca.6b12147|

|M11|6-311G||||0.9700 |||10.1021/acs.jpca.6b12147|

|M11|6-311G(d,p)||||0.9580 |||10.1021/acs.jpca.6b12147|

|M11|aug-cc-CpVQZ||||0.9560 |||10.1021/acs.jpca.6b12147|

|M11|aug-cc-CpVTZ||||0.9550 |||10.1021/acs.jpca.6b12147|

|M11|aug-cc-pVDZ||||0.9610 |||10.1021/acs.jpca.6b12147|

|M11|aug-cc-pVQZ||||0.9560 |||10.1021/acs.jpca.6b12147|

|M11|aug-cc-pVTZ||||0.9540 |||10.1021/acs.jpca.6b12147|

|M11|cc-CpVQZ||||0.9550 |||10.1021/acs.jpca.6b12147|

|M11|cc-CpVTZ||||0.9540 |||10.1021/acs.jpca.6b12147|

|M11|cc-pVDZ||||0.9610 |||10.1021/acs.jpca.6b12147|

|M11|cc-pVQZ||||0.9550 |||10.1021/acs.jpca.6b12147|

|M11|cc-pVTZ||||0.9530 |||10.1021/acs.jpca.6b12147|

|M11|Sadlej-TZP||||0.9600 |||10.1021/acs.jpca.6b12147|

|M11|SPK-ATZP||||0.9540 |||10.1021/acs.jpca.6b12147|

|M11|SPK-ATZP-2012||||0.9540 |||10.1021/acs.jpca.6b12147|

|M11|SPK-TZP||||0.9540 |||10.1021/acs.jpca.6b12147|

|M11|SPK-TZP-2012||||0.9530 |||10.1021/acs.jpca.6b12147|

|MC3BB||0.9650 |||0.9400 |||Truhlar|

|MC3MPW||0.9640 |||0.9390 |||Truhlar|

|MC-QCISD/3||0.9920 |||0.9660 |||Truhlar|

|MOHLYP|ma-TZVP|1.0270 |||1.0000 |||Truhlar|

|MOHLYP|MG3S|1.0220 |||0.9950 |||Truhlar|

|MP2|3-21G||||0.9550 |||CCCDBD|

|MP2|3-21G(d)||||0.9510 |||CCCDBD|

|MP2|6-31+G(d)||||0.9486 |||10.1021/jp073974n|

|MP2|6-31+G(d,p)|0.9657 |1.0198 |1.0334 |0.9418 |||10.1021/jp073974n|

|MP2|6-31+G(d,p)||||0.9418 |||10.1021/jp073974n|

|MP2|6-31+G(d,p)||||0.9410 |||CCCDBD|

|MP2|6-311++G(3df,3pd)||||0.9583 |||10.1021/jp073974n|

|MP2|6-311+G(2d,p)||||0.9566 |||10.1021/jp073974n|

|MP2|6-311+G(2df,p)|0.9777 |0.9826 |0.9908 |0.9569 |||10.1021/jp073974n|

|MP2|6-311+G(2df,p)||||0.9569 |||10.1021/jp073974n|

|MP2|6-311+G(3d,p)||||0.9573 |||10.1021/jp073974n|

|MP2|6-311+G(3df,2p)||||0.9570 |||10.1021/jp073974n|

|MP2|6-311+G(3df,2p)||||0.9430 |||CCCDBD|

|MP2|6-311+G(3df,2pd)||||0.9500 |||CCCDBD|

|MP2|6-311+G(3df,3pd)||||0.9582 |||10.1021/jp073974n|

|MP2|6-311+G(3df,p)||||0.9575 |||10.1021/jp073974n|

|MP2|6-311+G(d)||||0.9534 |||10.1021/jp073974n|

|MP2|6-311+G(d,p)|0.9768 |1.0071 |1.0158 |0.9523 |||10.1021/jp073974n|

|MP2|6-311+G(d,p)||||0.9523 |||10.1021/jp073974n|

|MP2|6-311G(d)||||0.9509 |||10.1021/jp073974n|

|MP2|6-311G(d)||||0.9500 |||CCCDBD|

|MP2|6-311G(d,p)||||0.9504 |||10.1021/jp073974n|

|MP2|6-311G(d,p)||||0.9500 |||CCCDBD|

|MP2|6-31G||||0.9570 |||CCCDBD|

|MP2|6-31G(2df,p)|0.9678 |0.9823 |0.9858 |0.9462 |||10.1021/jp073974n|

|MP2|6-31G(2df,p)||||0.9462 |||10.1021/jp073974n|

|MP2|6-31G(2df,p)||||0.9450 |||CCCDBD|

|MP2|6-31G(d)|0.9670 |1.0059 |1.0178 |0.9441 |||10.1021/jp073974n|

|MP2|6-31G(d)||||0.9441 |||10.1021/jp073974n|

|MP2|6-31G(d)||||0.9430 |||CCCDBD|

|MP2|6-31G(d,p)||||0.9377 |||10.1021/jp073974n|

|MP2|6-31G(d,p)||||0.9370 |||CCCDBD|

|MP2|aug-cc-pVDZ|0.9675 |0.9473 |0.9049 ||||10.1021/jp048233q|

|MP2|aug-cc-pVDZ||||0.9615 |||10.1021/jp073974n|

|MP2|aug-cc-pVDZ||||0.9590 |||CCCDBD|

|MP2|aug-cc-pVQZ|0.9959 |0.9658 |0.9264 ||||10.1021/jp048233q|

|MP2|aug-cc-pVQZ||||0.9630 |||CCCDBD|

|MP2|aug-cc-pVTZ|0.9830 |0.9901 |0.9467 ||||10.1021/jp048233q|

|MP2|aug-cc-pVTZ||||0.9598 |||10.1021/jp073974n|

|MP2|aug-cc-pVTZ||||0.9530 |||CCCDBD|

|MP2|cc-pCVDZ||||0.9560 |||CCCDBD|

|MP2|cc-pCVTZ||||0.9530 |||CCCDBD|

|MP2|cc-pV(T+d)Z||||0.9530 |||CCCDBD|

|MP2|cc-pVDZ|0.9784 |0.9796 |0.9379 ||||10.1021/jp048233q|

|MP2|cc-pVDZ||||0.9538 |||10.1021/jp073974n|

|MP2|cc-pVDZ||||0.9530 |||CCCDBD|

|MP2|cc-pVQZ|0.9943 |0.9957 |0.9575 ||||10.1021/jp048233q|

|MP2|cc-pVQZ||||0.9620 |||CCCDBD|

|MP2|cc-pVTZ|0.9832 |0.9907 |0.9477 ||||10.1021/jp048233q|

|MP2|cc-pVTZ||||0.9561 |||10.1021/jp073974n|

|MP2|cc-pVTZ||||0.9500 |||CCCDBD|

|MP2|CEP-121G||||0.9760 |||CCCDBD|

|MP2|CEP-121G*||||0.9530 |||CCCDBD|

|MP2|CEP-31G||||0.9660 |||CCCDBD|

|MP2|CEP-31G*||||0.9490 |||CCCDBD|

|MP2|LANL2DZ||||0.9630 |||CCCDBD|

|MP2|Sadlej_pVTZ||||0.9620 |||CCCDBD|

|MP2|SDD||||0.9650 |||CCCDBD|

|MP2|STO-3G||||0.8720 |||CCCDBD|

|MP2|TZV2P||||0.9528 |||10.1021/jp073974n|

|MP2|TZVP||||0.9480 |||CCCDBD|

|MP2(FC)|6-31+G(d,p)|0.9680 |||0.9430 |||Truhlar|

|MP2(FC)|6-311G(d,p)|0.9700 |||0.9450 |||Truhlar|

|MP2(FC)|6-31G(d)|0.9640 |||0.9390 |||Truhlar|

|MP2(FC)|6-31G(d,p)|0.9580 |||0.9330 |||Truhlar|

|MP2(FC)|cc-pVDZ|0.9770 |||0.9520 |||Truhlar|

|MP2(FULL)|6-31G(d)|0.9630 |||0.9380 |||Truhlar|

|MP2=FULL|3-21G||||0.9550 |||CCCDBD|

|MP2=FULL|3-21G(d)||||0.9480 |||CCCDBD|

|MP2=FULL|6-31+G(d,p)||||0.9390 |||CCCDBD|

|MP2=FULL|6-311+G(3df,2p)||||0.9430 |||CCCDBD|

|MP2=FULL|6-311G(d)||||0.9470 |||CCCDBD|

|MP2=FULL|6-311G(d,p)||||0.9490 |||CCCDBD|

|MP2=FULL|6-31G||||0.9500 |||CCCDBD|

|MP2=FULL|6-31G(2df,p)||||0.9420 |||CCCDBD|

|MP2=FULL|6-31G(d)||||0.9420 |||CCCDBD|

|MP2=FULL|6-31G(d,p)||||0.9340 |||CCCDBD|

|MP2=FULL|aug-cc-pVDZ||||0.9690 |||CCCDBD|

|MP2=FULL|aug-cc-pVQZ||||0.9560 |||CCCDBD|

|MP2=FULL|aug-cc-pVTZ||||0.9510 |||CCCDBD|

|MP2=FULL|cc-pCVDZ||||0.9550 |||CCCDBD|

|MP2=FULL|cc-pCVTZ||||0.9510 |||CCCDBD|

|MP2=FULL|cc-pV(T+d)Z||||0.9480 |||CCCDBD|

|MP2=FULL|cc-pVDZ||||0.9500 |||CCCDBD|

|MP2=FULL|cc-pVQZ||||0.9570 |||CCCDBD|

|MP2=FULL|cc-pVTZ||||0.9490 |||CCCDBD|

|MP2=FULL|CEP-121G||||0.9430 |||CCCDBD|

|MP2=FULL|CEP-121G*||||0.9430 |||CCCDBD|

|MP2=FULL|CEP-31G||||0.9430 |||CCCDBD|

|MP2=FULL|CEP-31G*||||0.9430 |||CCCDBD|

|MP2=FULL|LANL2DZ||||0.9430 |||CCCDBD|

|MP2=FULL|SDD||||0.9430 |||CCCDBD|

|MP2=FULL|STO-3G||||0.8890 |||CCCDBD|

|MP2=FULL|TZVP||||0.9530 |||CCCDBD|

|MP2b|6-31+G(d)|0.9723 |1.0266 |1.0579 ||||10.1021/jp073974n|

|MP2b|6-31+G(d,p)|0.9657 |1.0198 |1.0334 ||||10.1021/jp073974n|

|MP2b|6-311++G(3df,3pd)|0.9793 |0.9947 |0.9983 ||||10.1021/jp073974n|

|MP2b|6-311+G(2d,p)|0.9793 |1.0040 |1.0080 ||||10.1021/jp073974n|

|MP2b|6-311+G(2df,p)||0.9876 |0.9908 ||||10.1021/jp073974n|

|MP2b|6-311+G(3d,p)|0.9783 |1.0061 |1.0097 ||||10.1021/jp073974n|

|MP2b|6-311+G(3df,2p)|0.9763 |0.9916 |0.9952 ||||10.1021/jp073974n|

|MP2b|6-311+G(3df,3pd)|0.9791 |0.9943 |0.9978 ||||10.1021/jp073974n|

|MP2b|6-311+G(3df,p)|0.9774 |0.9918 |0.9953 ||||10.1021/jp073974n|

|MP2b|6-311+G(d)|0.9792 |1.0206 |1.0437 ||||10.1021/jp073974n|

|MP2b|6-311+G(d,p)|0.9768 |1.0071 |1.0158 ||||10.1021/jp073974n|

|MP2b|6-311G(d)|0.9763 |1.0045 |1.0143 ||||10.1021/jp073974n|

|MP2b|6-311G(d,p)|0.9748 |0.9946 |0.9985 ||||10.1021/jp073974n|

|MP2b|6-31G(2df,p)||0.9823 |0.9858 ||||10.1021/jp073974n|

|MP2b|6-31G(d)|0.9670 |1.0059 |1.0178 ||||10.1021/jp073974n|

|MP2b|6-31G(d,p)|0.9606 |1.0003 |1.0077 ||||10.1021/jp073974n|

|MP2b|aug-cc-pVDZ|0.9878 |1.0359 |1.0452 ||||10.1021/jp073974n|

|MP2b|aug-cc-pVQZ|0.9836 ||||||10.1021/jp073974n|

|MP2b|aug-cc-pVTZ|0.9822 |1.0067 |1.0114 ||||10.1021/jp073974n|

|MP2b|cc-pVDZ|0.9782 |1.0020 |1.0042 ||||10.1021/jp073974n|

|MP2b|cc-pVQZ|0.9808 ||||||10.1021/jp073974n|

|MP2b|cc-pVTZ|0.9771 |0.9919 |0.9960 ||||10.1021/jp073974n|

|MP2b|TZV2P|0.9782 |1.0127 |1.0180 ||||10.1021/jp073974n|

|MP2-fc|6-311G(d,p)|0.9748 |1.0061 |1.0175 |0.9496 |||10.1021/jp960976r|

|MP2-fc|6-31G(d)|0.9670 |1.0211 |1.0444 |0.9434 |||10.1021/jp960976r|

|MP2-fc|6-31G(d,p)|0.9608 |1.0084 |1.0232 |0.9370 |||10.1021/jp960976r|

|MP2-fu|6-31G(d)|0.9661 |1.0084 |1.0228 |0.9427 |||10.1021/jp960976r|

|MP3|3-21G||||0.9680 |||CCCDBD|

|MP3|3-21G(d)||||0.9650 |||CCCDBD|

|MP3|6-31+G(d,p)||||0.9310 |||CCCDBD|

|MP3|6-31G||||0.9660 |||CCCDBD|

|MP3|6-31G(d)||||0.9390 |||CCCDBD|

|MP3|6-31G(d,p)||||0.9350 |||CCCDBD|

|MP3|cc-pVDZ||||0.9480 |||CCCDBD|

|MP3|cc-pVTZ||||0.9450 |||CCCDBD|

|MP3|STO-3G||||0.8940 |||CCCDBD|

|MP3=FULL|6-31+G(d,p)||||0.9320 |||CCCDBD|

|MP3=FULL|6-31G(d)||||0.9380 |||CCCDBD|

|MP4|3-21G||||0.9700 |||CCCDBD|

|MP4|3-21G(d)||||0.9440 |||CCCDBD|

|MP4|6-31+G(d,p)||||0.9440 |||CCCDBD|

|MP4|6-311+G(3df,2p)||||0.9440 |||CCCDBD|

|MP4|6-311G(d)||||0.9590 |||CCCDBD|

|MP4|6-311G(d,p)||||0.9700 |||CCCDBD|

|MP4|6-31G||||0.9440 |||CCCDBD|

|MP4|6-31G(d)||||0.9550 |||CCCDBD|

|MP4|6-31G(d,p)||||0.9440 |||CCCDBD|

|MP4|aug-cc-pVDZ||||0.9770 |||CCCDBD|

|MP4|aug-cc-pVTZ||||0.9730 |||CCCDBD|

|MP4|cc-pVDZ||||0.9670 |||CCCDBD|

|MP4|cc-pVTZ||||0.9690 |||CCCDBD|

|MP4|CEP-121G||||0.9440 |||CCCDBD|

|MP4|CEP-121G*||||0.9440 |||CCCDBD|

|MP4|CEP-31G||||0.9440 |||CCCDBD|

|MP4|CEP-31G*||||0.9440 |||CCCDBD|

|MP4|LANL2DZ||||0.9440 |||CCCDBD|

|MP4|SDD||||0.9440 |||CCCDBD|

|MP4(SDQ)|jul-cc-pVTZ|0.9730 |||0.9480 |||Truhlar|

|MP4=FULL|3-21G||||0.9790 |||CCCDBD|

|MP4=FULL|6-31G(d)||||0.9620 |||CCCDBD|

|MP4=FULL|aug-cc-pVDZ||||0.9750 |||CCCDBD|

|MP4=FULL|aug-cc-pVTZ||||0.9690 |||CCCDBD|

|MP4=FULL|cc-pVDZ||||0.9650 |||CCCDBD|

|MP4=FULL|cc-pVTZ||||0.9630 |||CCCDBD|

|MP4=FULL|TZVP||||0.9660 |||CCCDBD|

|MPW1B95|6-31+G(d,p)|0.9700 |||0.9450 |||Truhlar|

|MPW1B95|MG3|0.9700 |||0.9450 |||Truhlar|

|MPW1B95|MG3S|0.9720 |||0.9470 |||Truhlar|

|MPW1K|6-31+G(d,p)|0.9537 |0.9473 |0.9539 |0.9315 |||10.1021/jp073974n|

|MPW1K|6-31+G(d,p)|0.9490 |||0.9240 |||Truhlar|

|MPW1K|6-311+G(2df,p)|0.9596 |0.9382 |0.9456 |0.9375 |||10.1021/jp073974n|

|MPW1K|6-311+G(d,p)|0.9584 |0.9494 |0.9564 |0.9365 |||10.1021/jp073974n|

|MPW1K|6-31G(2df,p)|0.9552 |0.9373 |0.9442 |0.9336 |||10.1021/jp073974n|

|MPW1K|6-31G(d)|0.9489 |0.9424 |0.9480 |0.9278 |||10.1021/jp073974n|

|MPW1K|ma-TZVP|0.9560 |||0.9310 |||Truhlar|

|MPW1K|MG3|0.9530 |||0.9280 |||Truhlar|

|MPW1K|MG3S|0.9560 |||0.9310 |||Truhlar|

|MPW1K|MIDI!|0.9530 |||0.9280 |||Truhlar|

|MPW1K|MIDIY|0.9470 |||0.9220 |||Truhlar|

|mPW1K|pc-0|0.9554 |1.0330 |1.0100 |segmented|1.0010 |0.9317 |10.1002/jcc.23073|

|mPW1K|pc-1|0.9540 |1.1000 |1.1040 |segmented|0.9386 |0.9332 |10.1002/jcc.23073|

|mPW1K|pc-2|0.9584 |1.0970 |1.0980 |segmented|0.9435 |0.9381 |10.1002/jcc.23073|

|mPW1K|pc-3|0.9594 |1.0960 |1.0970 |segmented|0.9445 |0.9393 |10.1002/jcc.23073|

|mPW1K|pc-4|0.9595 |1.0960 |1.0970 |segmented|0.9445 |0.9394 |10.1002/jcc.23073|

|mPW1PW91|3-21G||||0.9550 |||CCCDBD|

|mPW1PW91|3-21G(d)||||0.9500 |||CCCDBD|

|mPW1PW91|6-31+G(d,p)|0.9751 |0.9831 |0.9883 |0.9532 |||10.1021/jp073974n|

|mPW1PW91|6-31+G(d,p)||||0.9520 |||CCCDBD|

|mPW1PW91|6-311+G(2df,p)|0.9804 |0.9721 |0.9783 |0.9587 |||10.1021/jp073974n|

|mPW1PW91|6-311+G(d,p)|0.9793 |0.9861 |0.9927 |0.9580 |||10.1021/jp073974n|

|mPW1PW91|6-311G(d)||||0.9540 |||CCCDBD|

|mPW1PW91|6-311G(d,p)||||0.9570 |||CCCDBD|

|mPW1PW91|6-31G||||0.9470 |||CCCDBD|

|mPW1PW91|6-31G(2df,p)|0.9759 |0.9705 |0.9761 |0.9546 |||10.1021/jp073974n|

|mPW1PW91|6-31G(2df,p)||||0.9550 |||CCCDBD|

|mPW1PW91|6-31G(d)|0.9708 |0.9781 |0.9821 |0.9499 |||10.1021/jp073974n|

|mPW1PW91|6-31G(d)||||0.9480 |||CCCDBD|

|mPW1PW91|6-31G(d,p)||||0.9520 |||CCCDBD|

|mPW1PW91|aug-cc-pVDZ||||0.9580 |||CCCDBD|

|mPW1PW91|cc-pV(T+d)Z||||0.9580 |||CCCDBD|

|mPW1PW91|cc-pVDZ||||0.9580 |||CCCDBD|

|mPW1PW91|cc-pVTZ||||0.9590 |||CCCDBD|

|mPW1PW91|CEP-121G||||0.9500 |||CCCDBD|

|mPW1PW91|CEP-121G*||||0.9500 |||CCCDBD|

|mPW1PW91|CEP-31G||||0.9500 |||CCCDBD|

|mPW1PW91|CEP-31G*||||0.9500 |||CCCDBD|

|mPW1PW91|LANL2DZ||||0.9500 |||CCCDBD|

|mPW1PW91|SDD||||0.9500 |||CCCDBD|

|mPW1PW91|STO-3G||||0.8790 |||CCCDBD|

|MPW3LYP|6-31+G(d,p)|0.9800 |||0.9550 |||Truhlar|

|MPW3LYP|6-311+G(2d,p)|0.9860 |||0.9600 |||Truhlar|

|MPW3LYP|6-31G(d)|0.9760 |||0.9510 |||Truhlar|

|MPW3LYP|ma-TZVP|0.9860 |||0.9600 |||Truhlar|

|MPW3LYP|MG3S|0.9820 |||0.9560 |||Truhlar|

|MPW74|6-311+G(d,p)|0.9120 |||0.9250 |||Truhlar|

|MPW76|MG3S|0.9090 |||0.9220 |||Truhlar|

|MPWB1K|6-31+G(d,p)|0.9563 |0.9511 |0.9562 |0.9335 |||10.1021/jp073974n|

|MPWB1K|6-31+G(d,p)|0.9510 |||0.9260 |||Truhlar|

|MPWB1K|6-31G(2df,p)|0.9569 |0.9411 |0.9485 |0.9348 |||10.1021/jp073974n|

|MPWB1K|6-31G(d)|0.9513 |0.9462 |0.9508 |0.9295 |||10.1021/jp073974n|

|MPWB1K|MG3S|0.9540 |||0.9290 |||Truhlar|

|MPWLYP1M|ma-TZVP|1.0090 |||0.9830 |||Truhlar|

|O3LYP|6-31+G(d,p)|0.9867 |1.0098 |1.0139 |0.9648 |||10.1021/jp073974n|

|O3LYP|6-311+G(2df,p)|0.9918 |0.9965 |1.0010 |0.9701 |||10.1021/jp073974n|

|O3LYP|6-311+G(d,p)|0.9904 |1.0123 |1.0186 |0.9690 |||10.1021/jp073974n|

|O3LYP|6-31G(2df,p)|0.9872 |0.9950 |0.9989 |0.9658 |||10.1021/jp073974n|

|O3LYP|6-31G(d)|0.9826 |1.0048 |1.0075 |0.9617 |||10.1021/jp073974n|

|OLYP|6-31+G(d,p)|1.0022 |1.0426 |1.0483 |0.9802 |||10.1021/jp073974n|

|OLYP|6-311+G(2df,p)|1.0070 |1.0262 |1.0300 |0.9854 |||10.1021/jp073974n|

|OLYP|6-311+G(d,p)|1.0056 |1.0455 |1.0546 |0.9842 |||10.1021/jp073974n|

|OLYP|6-31G(2df,p)|1.0024 |1.0249 |1.0280 |0.9811 |||10.1021/jp073974n|

|OLYP|6-31G(d)|0.9985 |1.0378 |1.0415 |0.9775 |||10.1021/jp073974n|

|OreLYP|def2-TZVP|1.0080 |||0.9820 |||Truhlar|

|OreLYP|ma-TZVP|1.0100 |||0.9840 |||Truhlar|

|PBE|6-31+G(d,p)|1.0123 |1.0485 |1.0535 |0.9904 |||10.1021/jp073974n|

|PBE|6-311++G(2d,2p)||||0.9900 |||10.1021/acs.jpca.6b12147|

|PBE|6-311++G(2df,2pd)||||0.9890 |||10.1021/acs.jpca.6b12147|

|PBE|6-311++G(3df,3pd)||||0.9890 |||10.1021/acs.jpca.6b12147|

|PBE|6-311++G(d,p)||||0.9900 |||10.1021/acs.jpca.6b12147|

|PBE|6-311+G(2df,p)|1.0161 |1.0328 |1.0367 |0.9948 |||10.1021/jp073974n|

|PBE|6-311+G(d,p)|1.0154 |1.0534 |1.0637 |0.9944 |||10.1021/jp073974n|

|PBE|6-311G||||1.0050 |||10.1021/acs.jpca.6b12147|

|PBE|6-311G(d)||||0.9910 |||10.1021/acs.jpca.6b12147|

|PBE|6-311G(d)||||0.9900 |||NIST ref by 10.1021/acs.jpca.6b12147|

|PBE|6-311G(d,p)||||0.9900 |||10.1021/acs.jpca.6b12147|

|PBE|6-311G(d,p)||||0.9900 |||10.1021/acs.jpca.6b12147|

|PBE|6-311G(d,p)||||0.9910 |||NIST ref by 10.1021/acs.jpca.6b12147|

|PBE|6-31G(2df,p)|1.0120 |1.0308 |1.0340 |0.9907 |||10.1021/jp073974n|

|PBE|6-31G(d)|1.0085 |1.0435 |1.0468 |0.9875 |||10.1021/jp073974n|

|PBE|aug-cc-CpVQZ||||0.9910 |||10.1021/acs.jpca.6b12147|

|PBE|aug-cc-CpVTZ||||0.9910 |||10.1021/acs.jpca.6b12147|

|PBE|aug-cc-pVDZ||||0.9930 |||10.1021/acs.jpca.6b12147|

|PBE|aug-cc-pVDZ||||0.9930 |||10.1021/acs.jpca.6b12147|

|PBE|aug-cc-pVDZ||||0.9940 |||NIST ref by 10.1021/acs.jpca.6b12147|

|PBE|aug-cc-pVQZ||||0.9910 |||10.1021/acs.jpca.6b12147|

|PBE|aug-cc-pVQZ||||0.9910 |||10.1021/acs.jpca.6b12147|

|PBE|aug-cc-pVTZ||||0.9910 |||10.1021/acs.jpca.6b12147|

|PBE|aug-cc-pVTZ||||0.9920 |||10.1021/acs.jpca.6b12147|

|PBE|aug-cc-pVTZ||||0.9920 |||NIST ref by 10.1021/acs.jpca.6b12147|

|PBE|cc-CpVQZ||||0.9900 |||10.1021/acs.jpca.6b12147|

|PBE|cc-CpVTZ||||0.9920 |||10.1021/acs.jpca.6b12147|

|PBE|cc-pVDZ||||0.9960 |||10.1021/acs.jpca.6b12147|

|PBE|cc-pVDZ||||0.9960 |||10.1021/acs.jpca.6b12147|

|PBE|cc-pVDZ||||0.9940 |||NIST ref by 10.1021/acs.jpca.6b12147|

|PBE|cc-pVQZ||||0.9910 |||10.1021/acs.jpca.6b12147|

|PBE|cc-pVQZ||||0.9910 |||10.1021/acs.jpca.6b12147|

|PBE|cc-pVTZ||||0.9910 |||10.1021/acs.jpca.6b12147|

|PBE|cc-pVTZ||||0.9910 |||10.1021/acs.jpca.6b12147|

|PBE|cc-pVTZ||||0.9930 |||NIST ref by 10.1021/acs.jpca.6b12147|

|PBE|def2-TZVP|1.0110 |||0.9850 |||Truhlar|

|PBE|ma-TZVP|1.0140 |||0.9870 |||Truhlar|

|PBE|MG3S|1.0100 |||0.9850 |||Truhlar|

|PBE|Sadlej-pVTZ||||0.9960 |||10.1021/acs.jpca.6b12147|

|PBE|Sadlej-pVTZ||||0.9950 |||NIST ref by 10.1021/acs.jpca.6b12147|

|PBE|Sadlej-TZP||||0.9960 |||10.1021/acs.jpca.6b12147|

|PBE|SPK-ATZP||||0.9900 |||10.1021/acs.jpca.6b12147|

|PBE|SPK-ATZP-2012||||0.9910 |||10.1021/acs.jpca.6b12147|

|PBE|SPK-TZP||||0.9910 |||10.1021/acs.jpca.6b12147|

|PBE|SPK-TZP-2012||||0.9910 |||10.1021/acs.jpca.6b12147|

|PBE0|6-31+G(d,p)|0.9771 |0.9827 |0.9875 |0.9547 |||10.1021/jp073974n|

|PBE0|6-311++G(2d,2p)||||0.9530 |||10.1021/acs.jpca.6b12147|

|PBE0|6-311++G(2df,2pd)||||0.9530 |||10.1021/acs.jpca.6b12147|

|PBE0|6-311++G(3df,3pd)||||0.9530 |||10.1021/acs.jpca.6b12147|

|PBE0|6-311++G(d,p)||||0.9530 |||10.1021/acs.jpca.6b12147|

|PBE0|6-311+G(2df,p)|0.9824 |0.9720 |0.9776 |0.9602 |||10.1021/jp073974n|

|PBE0|6-311+G(d,p)|0.9812 |0.9856 |0.9915 |0.9594 |||10.1021/jp073974n|

|PBE0|6-311G||||0.9650 |||10.1021/acs.jpca.6b12147|

|PBE0|6-311G(d,p)||||0.9530 |||10.1021/acs.jpca.6b12147|

|PBE0|6-31G(2df,p)|0.9779 |0.9703 |0.9755 |0.9561 |||10.1021/jp073974n|

|PBE0|6-31G(d)|0.9726 |0.9777 |0.9814 |0.9512 |||10.1021/jp073974n|

|PBE0|aug-cc-CpVQZ||||0.9550 |||10.1021/acs.jpca.6b12147|

|PBE0|aug-cc-CpVTZ||||0.9560 |||10.1021/acs.jpca.6b12147|

|PBE0|aug-cc-pVDZ||||0.9560 |||10.1021/acs.jpca.6b12147|

|PBE0|aug-cc-pVQZ||||0.9550 |||10.1021/acs.jpca.6b12147|

|PBE0|aug-cc-pVTZ||||0.9550 |||10.1021/acs.jpca.6b12147|

|PBE0|cc-CpVQZ||||0.9540 |||10.1021/acs.jpca.6b12147|

|PBE0|cc-CpVTZ||||0.9550 |||10.1021/acs.jpca.6b12147|

|PBE0|cc-pVDZ||||0.9560 |||10.1021/acs.jpca.6b12147|

|PBE0|cc-pVQZ||||0.9550 |||10.1021/acs.jpca.6b12147|

|PBE0|cc-pVTZ||||0.9540 |||10.1021/acs.jpca.6b12147|

|PBE0|MG3S|0.9750 |||0.9500 |||Truhlar|

|PBE0|Sadlej-TZP||||0.9570 |||10.1021/acs.jpca.6b12147|

|PBE0|SPK-ATZP||||0.9540 |||10.1021/acs.jpca.6b12147|

|PBE0|SPK-ATZP-2012||||0.9550 |||10.1021/acs.jpca.6b12147|

|PBE0|SPK-TZP||||0.9540 |||10.1021/acs.jpca.6b12147|

|PBE0|SPK-TZP-2012||||0.9550 |||10.1021/acs.jpca.6b12147|

|PBE1KCIS|MG3|0.9810 |||0.9550 |||Truhlar|

|PBE1KCIS|MG3S|0.9810 |||0.9550 |||Truhlar|

|PBE1PBE|6-31G(d)||||0.9500 |||CCCDBD|

|PBE1PBE|pc-0|0.9793 |0.9911 |0.9693 |segmented|1.0230 |0.9539 |10.1002/jcc.23073|

|PBE1PBE|pc-1|0.9784 |1.0450 |1.0490 |segmented|0.9634 |0.9555 |10.1002/jcc.23073|

|PBE1PBE|pc-2|0.9812 |1.0430 |1.0430 |segmented|0.9698 |0.9592 |10.1002/jcc.23073|

|PBE1PBE|pc-3|0.9822 |1.0420 |1.0420 |segmented|0.9709 |0.9604 |10.1002/jcc.23073|

|PBE1PBE|pc-4|0.9823 |1.0420 |1.0420 |segmented|0.9708 |0.9605 |10.1002/jcc.23073|

|PBEPBE|3-21G||||0.9910 |||CCCDBD|

|PBEPBE|3-21G(d)||||0.9540 |||CCCDBD|

|PBEPBE|6-31+G(d,p)||||0.9890 |||CCCDBD|

|PBEPBE|6-311+G(3df,2p)||||0.9920 |||CCCDBD|

|PBEPBE|6-311+G(3df,2pd)||||0.9900 |||CCCDBD|

|PBEPBE|6-311G(d)||||0.9900 |||CCCDBD|

|PBEPBE|6-311G(d,p)||||0.9910 |||CCCDBD|

|PBEPBE|6-31G||||0.9860 |||CCCDBD|

|PBEPBE|6-31G(2df,p)||||0.9900 |||CCCDBD|

|PBEPBE|6-31G(d)||||0.9860 |||CCCDBD|

|PBEPBE|6-31G(d,p)||||0.9860 |||CCCDBD|

|PBEPBE|aug-cc-pVDZ||||0.9940 |||CCCDBD|

|PBEPBE|aug-cc-pVTZ||||0.9940 |||CCCDBD|

|PBEPBE|cc-pV(T+d)Z||||0.9930 |||CCCDBD|

|PBEPBE|cc-pVDZ||||0.9940 |||CCCDBD|

|PBEPBE|cc-pVTZ||||0.9930 |||CCCDBD|

|PBEPBE|pc-0|1.0150 |0.9257 |0.9036 |segmented|1.0620 |0.9873 |10.1002/jcc.23073|

|PBEPBE|pc-1|1.0140 |0.9588 |0.9579 |segmented|1.0130 |0.9890 |10.1002/jcc.23073|

|PBEPBE|pc-2|1.0150 |0.9577 |0.9539 |segmented|1.0180 |0.9908 |10.1002/jcc.23073|

|PBEPBE|pc-3|1.0150 |0.9571 |0.9529 |segmented|1.0210 |0.9919 |10.1002/jcc.23073|

|PBEPBE|pc-4|1.0160 |0.9573 |0.9532 |segmented|1.0200 |0.9920 |10.1002/jcc.23073|

|PBEPBE|Sadlej_pVTZ||||0.9950 |||CCCDBD|

|PBEPBE|STO-3G||||0.9140 |||CCCDBD|

|PM3|||||0.9761 |||10.1021/jp960976r|

|PM3|||||0.9740 |||CCCDBD|

|PM3||0.9400 |||0.9160 |||Truhlar|

|PM6|||||1.0620 |||CCCDBD|

|PM6||1.0780 |||1.0500 |||Truhlar|

|PW6B95|6-31+G(d,p)|0.9700 |||0.9450 |||Truhlar|

|QCISD|3-21G||||0.9690 |||CCCDBD|

|QCISD|3-21G(d)||||0.9610 |||CCCDBD|

|QCISD|6-31+G(d,p)|0.9703 |1.0100 |1.0202 |0.9454 |||10.1021/jp073974n|

|QCISD|6-31+G(d,p)||||0.9450 |||CCCDBD|

|QCISD|6-311+G(2df,p)|0.9803 ||||||10.1021/jp073974n|

|QCISD|6-311+G(3df,2p)||||0.9540 |||CCCDBD|

|QCISD|6-311+G(d,p)|0.9812 |0.9970 |1.0049 |0.9560 |||10.1021/jp073974n|

|QCISD|6-311G(d)||||0.9570 |||CCCDBD|

|QCISD|6-311G(d,p)||||0.9540 |||CCCDBD|

|QCISD|6-31G||||0.9640 |||CCCDBD|

|QCISD|6-31G(2df,p)|0.9707 ||||||10.1021/jp073974n|

|QCISD|6-31G(2df,p)||||0.9470 |||CCCDBD|

|QCISD|6-31G(d)|0.9777 |0.9986 |1.0058 |0.9536 |||10.1021/jp073974n|

|QCISD|6-31G(d)||||0.9520 |||CCCDBD|

|QCISD|6-31G(d,p)||||0.9410 |||CCCDBD|

|QCISD|aug-cc-pVDZ||||0.9690 |||CCCDBD|

|QCISD|aug-cc-pVTZ||||0.9620 |||CCCDBD|

|QCISD|cc-pV(T+d)Z||||0.9550 |||CCCDBD|

|QCISD|cc-pVDZ||||0.9590 |||CCCDBD|

|QCISD|cc-pVTZ||||0.9560 |||CCCDBD|

|QCISD|CEP-121G||||0.9540 |||CCCDBD|

|QCISD|CEP-121G*||||0.9540 |||CCCDBD|

|QCISD|CEP-31G||||0.9540 |||CCCDBD|

|QCISD|CEP-31G*||||0.9540 |||CCCDBD|

|QCISD|LANL2DZ||||0.9540 |||CCCDBD|

|QCISD|SDD||||0.9540 |||CCCDBD|

|QCISD|TZVP||||0.9550 |||CCCDBD|

|QCISD(FC)|6-31G(d)|0.9730 |||0.9480 |||Truhlar|

|QCISD(T)|3-21G||||0.9540 |||CCCDBD|

|QCISD(T)|3-21G(d)||||0.9540 |||CCCDBD|

|QCISD(T)|6-31+G(d,p)|0.9786 |1.0419 |1.0583 |0.9529 |||10.1021/jp073974n|

|QCISD(T)|6-31+G(d,p)||||0.9390 |||CCCDBD|

|QCISD(T)|6-311+G(3df,2p)||||0.9540 |||CCCDBD|

|QCISD(T)|6-311+G(d,p)|0.9907 |1.0274 |1.0382 |0.9647 |||10.1021/jp073974n|

|QCISD(T)|6-311G(d)||||0.9630 |||CCCDBD|

|QCISD(T)|6-31G||||0.9540 |||CCCDBD|

|QCISD(T)|6-31G(d)|0.9859 |1.0273 |1.0405 |0.9611 |||10.1021/jp073974n|

|QCISD(T)|6-31G(d)||||0.9590 |||CCCDBD|

|QCISD(T)|6-31G(d,p)||||0.9370 |||CCCDBD|

|QCISD(T)|aug-cc-pVDZ||||0.9780 |||CCCDBD|

|QCISD(T)|aug-cc-pVTZ||||0.9730 |||CCCDBD|

|QCISD(T)|cc-pVDZ||||0.9530 |||CCCDBD|

|QCISD(T)|cc-pVTZ||||0.9490 |||CCCDBD|

|QCISD(T)|CEP-121G||||0.9540 |||CCCDBD|

|QCISD(T)|CEP-121G*||||0.9540 |||CCCDBD|

|QCISD(T)|CEP-31G||||0.9540 |||CCCDBD|

|QCISD(T)|CEP-31G*||||0.9540 |||CCCDBD|

|QCISD(T)|LANL2DZ||||0.9540 |||CCCDBD|

|QCISD(T)|SDD||||0.9540 |||CCCDBD|

|QCISD-fc|6-31G(d)|0.9776 |1.0080 |1.0187 |0.9538 |||10.1021/jp960976r|

|RevTPSS|6-311++G(2d,2p)||||0.9820 |||10.1021/acs.jpca.6b12147|

|RevTPSS|6-311++G(2df,2pd)||||0.9820 |||10.1021/acs.jpca.6b12147|

|RevTPSS|6-311++G(3df,3pd)||||0.9820 |||10.1021/acs.jpca.6b12147|

|RevTPSS|6-311++G(d,p)||||0.9820 |||10.1021/acs.jpca.6b12147|

|RevTPSS|6-311G||||0.9990 |||10.1021/acs.jpca.6b12147|

|RevTPSS|6-311G(d,p)||||0.9830 |||10.1021/acs.jpca.6b12147|

|RevTPSS|aug-cc-CpVQZ||||0.9830 |||10.1021/acs.jpca.6b12147|

|RevTPSS|aug-cc-CpVTZ||||0.9840 |||10.1021/acs.jpca.6b12147|

|RevTPSS|aug-cc-pVDZ||||0.9870 |||10.1021/acs.jpca.6b12147|

|RevTPSS|aug-cc-pVQZ||||0.9830 |||10.1021/acs.jpca.6b12147|

|RevTPSS|aug-cc-pVTZ||||0.9830 |||10.1021/acs.jpca.6b12147|

|RevTPSS|cc-CpVQZ||||0.9830 |||10.1021/acs.jpca.6b12147|

|RevTPSS|cc-CpVTZ||||0.9840 |||10.1021/acs.jpca.6b12147|

|RevTPSS|cc-pVDZ||||0.9890 |||10.1021/acs.jpca.6b12147|

|RevTPSS|cc-pVQZ||||0.9830 |||10.1021/acs.jpca.6b12147|

|RevTPSS|cc-pVTZ||||0.9840 |||10.1021/acs.jpca.6b12147|

|revTPSS|def2-TZVP|0.9980 |||0.9720 |||Truhlar|

|revTPSS|ma-TZVP|0.9990 |||0.9730 |||Truhlar|

|RevTPSS|Sadlej-TZP||||0.9870 |||10.1021/acs.jpca.6b12147|

|RevTPSS|SPK-ATZP||||0.9830 |||10.1021/acs.jpca.6b12147|

|RevTPSS|SPK-ATZP-2012||||0.9830 |||10.1021/acs.jpca.6b12147|

|RevTPSS|SPK-TZP||||0.9830 |||10.1021/acs.jpca.6b12147|

|RevTPSS|SPK-TZP-2012||||0.9830 |||10.1021/acs.jpca.6b12147|

|ROHF|3-21G||||0.9070 |||CCCDBD|

|ROHF|3-21G(d)||||0.9090 |||CCCDBD|

|ROHF|6-31+G(d,p)||||0.8560 |||CCCDBD|

|ROHF|6-311+G(3df,2p)||||0.9090 |||CCCDBD|

|ROHF|6-311G(d)||||0.8560 |||CCCDBD|

|ROHF|6-311G(d,p)||||0.9130 |||CCCDBD|

|ROHF|6-31G||||0.8950 |||CCCDBD|

|ROHF|6-31G(d)||||0.9070 |||CCCDBD|

|ROHF|6-31G(d,p)||||0.8550 |||CCCDBD|

|ROHF|cc-pVDZ||||0.8610 |||CCCDBD|

|ROHF|cc-pVTZ||||0.9010 |||CCCDBD|

|ROHF|CEP-121G||||0.9090 |||CCCDBD|

|ROHF|CEP-121G*||||0.9090 |||CCCDBD|

|ROHF|CEP-31G||||0.9090 |||CCCDBD|

|ROHF|CEP-31G*||||0.9090 |||CCCDBD|

|ROHF|LANL2DZ||||0.9090 |||CCCDBD|

|ROHF|SDD||||0.9090 |||CCCDBD|

|SOGGA|ma-TZVP|1.0170 |||0.9910 |||Truhlar|

|SVWN|3-21G||||0.9820 |||CCCDBD|

|SVWN|6-31+G(d,p)||||0.9850 |||CCCDBD|

|SVWN|6-311G(d)||||0.9900 |||CCCDBD|

|SVWN|6-311G(d,p)||||0.9900 |||CCCDBD|

|SVWN|6-31G(2df,p)||||0.9850 |||CCCDBD|

|SVWN|6-31G(d)||||0.9810 |||CCCDBD|

|SVWN|6-31G(d,p)||||0.9840 |||CCCDBD|

|SVWN|cc-pVDZ||||0.9920 |||CCCDBD|

|SVWN|cc-pVTZ||||0.9900 |||CCCDBD|

|SVWN|TZVP||||0.9890 |||CCCDBD|

|tHCTHhyb|ma-TZVP|0.9890 |||0.9630 |||Truhlar|

|TPSS|6-31+G(d,p)|0.9957 |1.0424 |1.0481 |0.9767 |||10.1021/jp073974n|

|TPSS|6-311++G(2d,2p)||||0.9810 |||10.1021/acs.jpca.6b12147|

|TPSS|6-311++G(2df,2pd)||||0.9810 |||10.1021/acs.jpca.6b12147|

|TPSS|6-311++G(3df,3pd)||||0.9810 |||10.1021/acs.jpca.6b12147|

|TPSS|6-311++G(d,p)||||0.9810 |||10.1021/acs.jpca.6b12147|

|TPSS|6-311+G(2df,p)|1.0007 |1.0263 |1.0308 |0.9821 |||10.1021/jp073974n|

|TPSS|6-311+G(d,p)|0.9999 |1.0463 |1.0554 |0.9818 |||10.1021/jp073974n|

|TPSS|6-311G||||0.9970 |||10.1021/acs.jpca.6b12147|

|TPSS|6-311G(d,p)||||0.9810 |||10.1021/acs.jpca.6b12147|

|TPSS|6-31G(2df,p)|0.9971 |1.0264 |1.0308 |0.9787 |||10.1021/jp073974n|

|TPSS|6-31G(d)|0.9925 |1.0382 |1.0425 |0.9741 |||10.1021/jp073974n|

|TPSS|aug-cc-CpVQZ||||0.9820 |||10.1021/acs.jpca.6b12147|

|TPSS|aug-cc-CpVTZ||||0.9820 |||10.1021/acs.jpca.6b12147|

|TPSS|aug-cc-pVDZ||||0.9850 |||10.1021/acs.jpca.6b12147|

|TPSS|aug-cc-pVQZ||||0.9820 |||10.1021/acs.jpca.6b12147|

|TPSS|aug-cc-pVTZ||||0.9820 |||10.1021/acs.jpca.6b12147|

|TPSS|cc-CpVQZ||||0.9820 |||10.1021/acs.jpca.6b12147|

|TPSS|cc-CpVTZ||||0.9820 |||10.1021/acs.jpca.6b12147|

|TPSS|cc-pVDZ||||0.9880 |||10.1021/acs.jpca.6b12147|

|TPSS|cc-pVQZ||||0.9820 |||10.1021/acs.jpca.6b12147|

|TPSS|cc-pVTZ||||0.9810 |||10.1021/acs.jpca.6b12147|

|TPSS|Sadlej-TZP||||0.9860 |||10.1021/acs.jpca.6b12147|

|TPSS|SPK-ATZP||||0.9810 |||10.1021/acs.jpca.6b12147|

|TPSS|SPK-ATZP-2012||||0.9810 |||10.1021/acs.jpca.6b12147|

|TPSS|SPK-TZP||||0.9810 |||10.1021/acs.jpca.6b12147|

|TPSS|SPK-TZP-2012||||0.9820 |||10.1021/acs.jpca.6b12147|

|TPSS1KCIS|def2-TZVP|0.9820 |||0.9560 |||Truhlar|

|TPSS1KCIS|ma-TZVP|0.9830 |||0.9570 |||Truhlar|

|TPSSh|6-31+G(d,p)||||0.9630 |||CCCDBD|

|TPSSh|6-311++G(2d,2p)||||0.9670 |||10.1021/acs.jpca.6b12147|

|TPSSh|6-311++G(2df,2pd)||||0.9670 |||10.1021/acs.jpca.6b12147|

|TPSSh|6-311++G(3df,3pd)||||0.9670 |||10.1021/acs.jpca.6b12147|

|TPSSh|6-311++G(d,p)||||0.9670 |||10.1021/acs.jpca.6b12147|

|TPSSh|6-311G||||0.9820 |||10.1021/acs.jpca.6b12147|

|TPSSh|6-311G(d,p)||||0.9670 |||10.1021/acs.jpca.6b12147|

|TPSSh|6-31G(2df,p)||||0.9650 |||CCCDBD|

|TPSSh|6-31G(d)||||0.9590 |||CCCDBD|

|TPSSh|aug-cc-CpVQZ||||0.9670 |||10.1021/acs.jpca.6b12147|

|TPSSh|aug-cc-CpVTZ||||0.9680 |||10.1021/acs.jpca.6b12147|

|TPSSh|aug-cc-pVDZ||||0.9710 |||10.1021/acs.jpca.6b12147|

|TPSSh|aug-cc-pVQZ||||0.9680 |||10.1021/acs.jpca.6b12147|

|TPSSh|aug-cc-pVTZ||||0.9680 |||10.1021/acs.jpca.6b12147|

|TPSSh|cc-CpVQZ||||0.9680 |||10.1021/acs.jpca.6b12147|

|TPSSh|cc-CpVTZ||||0.9690 |||10.1021/acs.jpca.6b12147|

|TPSSh|cc-pVDZ||||0.9720 |||10.1021/acs.jpca.6b12147|

|TPSSh|cc-pVQZ||||0.9680 |||10.1021/acs.jpca.6b12147|

|TPSSh|cc-pVTZ||||0.9680 |||10.1021/acs.jpca.6b12147|

|TPSSh|cc-pVTZ||||0.9680 |||CCCDBD|

|TPSSh|MG3S|0.9840 |||0.9630 |||Truhlar|

|TPSSh|Sadlej-TZP||||0.9710 |||10.1021/acs.jpca.6b12147|

|TPSSh|SPK-ATZP||||0.9680 |||10.1021/acs.jpca.6b12147|

|TPSSh|SPK-ATZP-2012||||0.9680 |||10.1021/acs.jpca.6b12147|

|TPSSh|SPK-TZP||||0.9680 |||10.1021/acs.jpca.6b12147|

|TPSSh|SPK-TZP-2012||||0.9680 |||10.1021/acs.jpca.6b12147|

|VSXC|6-31+G(d,p)|0.9904 |1.0393 |1.0413 |0.9700 |||10.1021/jp073974n|

|VSXC|6-311+G(2df,p)|0.9947 |1.0174 |1.0151 |0.9746 |||10.1021/jp073974n|

|VSXC|6-311+G(d,p)|0.9937 |1.0406 |1.0435 |0.9738 |||10.1021/jp073974n|

|VSXC|6-31G(2df,p)|0.9896 |1.0164 |1.0156 |0.9700 |||10.1021/jp073974n|

|VSXC|6-31G(d)|0.9877 |1.0359 |1.0374 |0.9681 |||10.1021/jp073974n|

|VSXC|MG3S|0.9860 |||0.9620 |||Truhlar|

|wB97|def2-TZVP|0.9690 |||0.9440 |||Truhlar|

|wB97|ma-TZVP|0.9700 |||0.9450 |||Truhlar|

|wB97X|def2-TZVP|0.9700 |||0.9450 |||Truhlar|

|wB97X|ma-TZVP|0.9710 |||0.9460 |||Truhlar|

|wB97XD|3-21G(d)||||0.9480 |||CCCDBD|

|wB97XD|6-311G(d,p)||||0.9570 |||CCCDBD|

|wB97XD|6-31G(d)||||0.9490 |||CCCDBD|

|wB97XD|aug-cc-pVTZ||||0.9570 |||CCCDBD|

|wB97XD|cc-pVTZ||||0.9560 |||CCCDBD|

|wB97XD|def2-TZVP|0.9750 |||0.9500 |||Truhlar|

|wB97XD|ma-TZVP|0.9750 |||0.9500 |||Truhlar|

|wB97XD|maug-cc-pVTZ|0.9740 |||0.9490 |||Truhlar|

|X1B95|6-31+G(d,p)|0.9680 |||0.9430 |||Truhlar|

|X1B95|MG3S|0.9710 |||0.9460 |||Truhlar|

|XB1K|6-31+G(d,p)|0.9520 |||0.9270 |||Truhlar|

|XB1K|MG3S|0.9550 |||0.9300 |||Truhlar|