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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 | PM6 | 951 |
---|---|---|
composite | G2 | 1191R |
G3 | 1158R | |
G3B3 | 1057 | |
G3MP2 | 1158R | |
G4 | 1052 | |
CBS-Q | 1192R |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1052R | 1050R | 1044R | 1051R | 1157R | 1159R | |||
density functional | LSDA | 1047R | ||||||||
BLYP | 990R | 999R | ||||||||
B1B95 | 1082R | 1088R | ||||||||
B3LYP | 947R | 948R | 947R | 953R | 1051R | 1059R | ||||
B3LYPultrafine | 1051R | 1059R | ||||||||
B3PW91 | 1066R | 1072R | ||||||||
mPW1PW91 | 1079R | 1084R | ||||||||
M06-2X | 1090R | 1094R | ||||||||
PBEPBE | 1013R | 1021R | ||||||||
PBEPBEultrafine | 1013R | 1021R | ||||||||
PBE1PBE | 1079R | 1085R | ||||||||
HSEh1PBE | 1075R | 1081R | ||||||||
TPSSh | 1051R | 1056R | ||||||||
wB97X-D | 981R | 982R | 980R | 986R | 1096R | 1103R | ||||
B97D3 | 1006R | 1015R | ||||||||
Moller Plesset perturbation | MP2 | 940R | 941R | 931R | 941R | 1075R | 1073R | |||
MP2=FULL | 1083R | 1075R | ||||||||
MP3 | 1141 | |||||||||
MP3=FULL | 1148 | |||||||||
MP4 | 910 | |||||||||
MP4=FULL | 918 | |||||||||
B2PLYP | 1027R | 1032R | ||||||||
B2PLYP=FULL | 1030R | 1033R | ||||||||
B2PLYP=FULLultrafine | 1030R | 1033R | ||||||||
Configuration interaction | CID | 1140 | 1140 | |||||||
CISD | 1123 | 1126 | ||||||||
Quadratic configuration interaction | QCISD | 1040 | 1038 | |||||||
QCISD(T) | 1018 | 1014 | ||||||||
QCISD(T)=FULL | 1028 | 1019 | ||||||||
Coupled Cluster | CCD | 1119 | 1116 | |||||||
CCSD | 1089 | 1086 | ||||||||
CCSD=FULL | 1098 | 1090 | ||||||||
CCSD(T) | 1036 | 1032 | ||||||||
CCSD(T)=FULL | 1046 | 1037 |
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