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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| semi-empirical | AM1 | 1364 |
|---|---|---|
| PM6 | 908 | |
| composite | G2 | 1245 |
| G3 | 1245 | |
| G3B3 | 1063 | |
| G3MP2 | 1245 | |
| G4 | 1074 | |
| CBS-Q | 1177 | |
| molecular mechanics | DREIDING | 932 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1165 | 1266 | 1159 | 1264 | 1132 | 1131 | 1269R | ||
| density functional | LSDA | 1011 | 1079 | 1005 | 1075 | 998 | 998 | |||
| BLYP | 924 | 977 | 920 | 974 | 913 | 913 | 960R | |||
| B1B95 | 1023 | 1094 | 1026 | 1102 | 1010 | 1009 | 1094R | |||
| B3LYP | 997 | 1060 | 992 | 1058 | 980 | 980 | 1049R | |||
| B3LYPultrafine | 998 | 1063 | 993 | 1061 | 981 | 981 | 1049R | |||
| B3PW91 | 1015 | 1085 | 1009 | 1082 | 994 | 993 | 1075R | |||
| mPW1PW91 | 1033 | 1106 | 1028 | 1104 | 1010 | 1010 | 1097R | |||
| M06-2X | 1109 | 1177 | 1099 | 1173 | 1078 | 1078 | 1165R | |||
| PBEPBE | 952 | 1013 | 947 | 1010 | 935 | 935 | 997R | |||
| PBEPBEultrafine | 952 | 1016 | 948 | 1014 | 935 | 934 | 997R | |||
| PBE1PBE | 1036 | 1110 | 1030 | 1108 | 1012 | 1011 | 1100R | |||
| HSEh1PBE | 1029 | 1101 | 1024 | 1099 | 1006 | 1006 | 1091R | |||
| TPSSh | 1044R | |||||||||
| wB97X-D | 1025R | 1109R | 1019R | 1105R | 1001R | 1000R | 1094R | |||
| B97D3 | 993R | |||||||||
| Moller Plesset perturbation | MP2 | 859 | 989 | 861 | 988 | 849 | 849 | 1008R | ||
| MP2=FULL | 859 | 989 | 861 | 988 | 848 | 848 | 1012R | |||
| MP3 | 847 | 996 | 865 | 1002 | 850 | 852 | 1040 | |||
| MP3=FULL | 1043 | |||||||||
| MP4 | 734 | 913 | 742 | 908 | 729 | 727 | 916 | |||
| MP4=FULL | 734 | 913 | 742 | 908 | 729 | 728 | 919 | |||
| B2PLYP | 931 | 1023 | 927 | 1019 | 914 | 913 | 1016R | |||
| B2PLYP=FULL | 1017R | |||||||||
| B2PLYP=FULLultrafine | 1017R | |||||||||
| Configuration interaction | CID | 891 | 1066 | 914 | 1073 | 895 | 897 | 1125 | ||
| CISD | 850 | 1044 | 876 | 1052 | 859 | 861 | 1107 | |||
| Quadratic configuration interaction | QCISD | 774 | 962 | 788 | 965 | 773 | 774 | 1005 | ||
| QCISD(T) | 709 | 897 | 719 | 894 | 701 | 702 | 918 | |||
| QCISD(T)=FULL | 921 | |||||||||
| QCISD(TQ) | 677 | 868 | 692 | 869 | 666 | 667 | ||||
| Coupled Cluster | CCD | 836 | 1002 | 852 | 1006 | 832 | 833 | 1046 | ||
| CCSD | 770 | 961 | 786 | 965 | 769 | 770 | 1009 | |||
| CCSD=FULL | 770 | 961 | 786 | 965 | 769 | 771 | 1013 | |||
| CCSD(T) | 695 | 890 | 705 | 888 | 685 | 687 | 916 | |||
| CCSD(T)=FULL | 695 | 890 | 705 | 888 | 685 | 687 | 919 |
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