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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 | 938 |
|---|---|---|
| PM3 | 950 | |
| PM6 | 934 | |
| composite | G2 | 1109 |
| G3 | 1135 | |
| G3B3 | 997 | |
| G4 | 1013 | |
| CBS-Q | 1117 |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1251R | 1162R | 1151R | 1081R | 1109R | 1109R | 1097R | 1134R | 1134R | 1153R | 1132R | 1128R | 1123R | 1146R | 1143R | 1104R | 1137R | 1140R | 1146R | 1137R | 1105R | 1137R |
| ROHF | 1140 | ||||||||||||||||||||||
| density functional | LSDA | 1262 | 1003 | 1003 | 946 | 958 | 958 | 957 | 981 | 981 | 1021 | 990 | 980 | 971 | 999 | 960 | 994 | 1003R | 998R | ||||
| BLYP | 1204R | 993R | 960R | 897R | 920R | 920R | 917R | 930R | 930R | 981R | 937R | 927R | 924R | 944R | 912R | 937R | 944R | 937R | 913R | 938R | |||
| B1B95 | 1188R | 1039R | 1039R | 981R | 1003R | 1003R | 999R | 1022R | 1022R | 1057R | 1028R | 1019R | 1015R | 1038R | 1002R | 1031R | 1038R | 1031R | 1003R | 1031R | |||
| B3LYP | 1224R | 1043R | 1018R | 955R | 976R | 976R | 971R | 994R | 994R | 1034R | 999R | 990R | 986R | 1008R | 1006R | 972R | 1001R | 1004R | 1008R | 1001R | 973R | 1001R | |
| B3LYPultrafine | 1043R | 976R | 976R | 971R | 994R | 1034R | 999R | 990R | 986R | 1008R | 972R | 1001R | 1008R | 1001R | 973R | 1001R | |||||||
| B3PW91 | 1208R | 1045 | 1024 | 965 | 986 | 986 | 983 | 1005 | 1005R | 1044R | 1012R | 1003R | 997 | 1020 | 985R | 1014R | 1020R | 1014R | 987R | 1014R | |||
| mPW1PW91 | 1213R | 1057R | 1036R | 977R | 999R | 999R | 996R | 1019R | 1019R | 1056R | 1025R | 1017R | 1011R | 1034R | 999R | 1028R | 1034R | 1028R | 1000R | 1028R | |||
| M06-2X | 1229R | 1100R | 1079R | 1006R | 1032R | 1032R | 1024R | 1045R | 1045R | 1080R | 1049R | 1041R | 1043R | 1057R | 1026R | 1049R | 1057R | 1049R | 1026R | 1049R | |||
| PBEPBE | 1195R | 998R | 970R | 911R | 934R | 934R | 933R | 947R | 947R | 996R | 955R | 945R | 940R | 963R | 930R | 957R | 963R | 957R | 931R | 957R | |||
| PBEPBEultrafine | 998R | 934R | 934R | 933R | 947R | 996R | 955R | 945R | 940R | 963R | 930R | 957R | 963R | 957R | 931R | 957R | |||||||
| PBE1PBE | 1216R | 1036R | 1036R | 976R | 999R | 999R | 995R | 1019R | 1019R | 1055R | 1025R | 1016R | 1010R | 1034R | 998R | 1028R | 1034R | 1028R | 999R | 1028R | |||
| HSEh1PBE | 1219R | 1055R | 1033R | 973R | 995R | 995R | 991R | 1015R | 1015R | 1052R | 1021R | 1012R | 1006R | 1030R | 994R | 1024R | 1030R | 1024R | 995R | 1024R | |||
| TPSSh | 1210R | 1032R | 1009R | 951R | 971R | 971R | 970R | 988R | 988R | 1029R | 995R | 988R | 980R | 1005R | 1004R | 970R | 999R | 1001R | 1005R | 999R | 971R | 999R | |
| wB97X-D | 1235R | 1088R | 1046R | 988R | 1015R | 1015R | 1007R | 1038R | 1038R | 1071R | 1043R | 1030R | 1028R | 1053R | 1052R | 1011R | 1045R | 1050R | 1053R | 1045R | 1012R | 1045R | |
| B97D3 | 1099R | 987R | 967R | 911R | 931R | 931R | 930R | 942R | 942R | 991R | 952R | 939R | 935R | 959R | 959R | 927R | 953R | 957R | 959R | 953R | 928R | 953R | |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 923R | 913R | 924R | 872R | 924R | 924R | 924R | 944R | 944R | 986R | 947R | 945R | 922R | 972R | 974R | 910R | 957R | 975R | 972R | 957R | 910R | 960R |
| MP2=FULL | 926R | 915R | 925R | 871R | 919R | 919R | 919R | 942R | 942R | 1006R | 953R | 946R | 924R | 982R | 993R | 913R | 973R | 995R | 982R | 973R | 914R | 978R | |
| ROMP2 | 965 | ||||||||||||||||||||||
| MP3 | 1078 | 1078 | 1102 | 1102 | 1090 | 1120 | 1120 | 1107 | |||||||||||||||
| MP3=FULL | 1147 | 1122 | 1070 | 1071 | 1071 | 1061 | 1105 | 1105 | 1132 | 1099 | 1102 | 1091 | 1125 | 1064 | 1116 | 1125 | 1116 | ||||||
| MP4 | 1485 | 525 | 569 | 724 | 662 | 400 | 749 | 648 | 752 | 751 | 751 | ||||||||||||
| MP4=FULL | 1483 | 549 | 593 | 749 | 425 | 769 | 656 | 778 | 770 | 780 | |||||||||||||
| B2PLYP | 1067R | 962R | 948R | 879R | 927R | 927R | 928R | 944R | 944R | 993R | 954R | 944R | 929R | 968R | 922R | 958R | 968R | 958R | 923R | 960R | |||
| B2PLYP=FULL | 1070R | 963R | 948R | 879R | 925R | 925R | 926R | 943R | 943R | 998R | 955R | 944R | 929R | 970R | 923R | 963R | 970R | 963R | 924R | 966R | |||
| B2PLYP=FULLultrafine | 1070R | 963R | 948R | 879R | 925R | 925R | 926R | 943R | 943R | 998R | 955R | 944R | 929R | 970R | 923R | 963R | 970R | 963R | 924R | 966R | |||
| Configuration interaction | CID | 1083 | 1077 | 1012 | 1046 | 1076 | 1075 | 1056 | 1096 | 1096 | 1085 | 1036 | 1087 | ||||||||||
| CISD | 1053 | 1047 | 979 | 1024 | 1054 | 1061 | 1033 | 1084 | 1084 | 1074 | 1020 | 1077 | |||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 942 | 901 | 822 | 911 | 911 | 909 | 944 | 944 | 1002 | 973 | 942 | 913 | 991 | 912 | 984 | 991 | 984 | 913 | 987 | |||
| QCISD(T) | 932 | 948 | 959 | 952 | 926 | 977 | 924 | 970 | 977 | 970 | 925 | 973 | |||||||||||
| QCISD(T)=FULL | 925 | 930 | 960 | 927 | 985 | 1000 | 926 | 982 | 1004 | 985 | 982 | 927 | 988 | ||||||||||
| Coupled Cluster | CCD | 1061 | 1053 | 991 | 1024 | 1024 | 1015 | 1053 | 1053 | 1081 | 1051 | 1046 | 1033 | 1071 | 1009 | 1058 | 1071 | 1058 | 1011 | 1061 | |||
| CCSD | 1000 | 1000 | 993 | 1026 | 1026 | 1062 | 1031 | 1021 | 1005 | 1049 | 1055 | 988 | 1039 | 1058 | 1049 | 1039 | 989 | 1042 | |||||
| CCSD=FULL | 995 | 1072 | 1031 | 1022 | 1006 | 1057 | 1071 | 991 | 1051 | 1073 | 1057 | 1051 | 992 | 1056 | |||||||||
| CCSD(T) | 941 | 941 | 942 | 963 | 963 | 1010 | 974 | 965 | 938 | 994 | 1001 | 933 | 984 | 1004 | 994 | 984 | 934 | 987 | |||||
| CCSD(T)=FULL | 978 | 975 | 964 | 940 | 1001 | 1016 | 935 | 997 | 1020 | 1001 | 997 | 937 | 1003 | ||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1014R | 1008R | 1024R | 1007R | 1144R | 1137R | |||
| density functional | LSDA | 997R | ||||||||
| BLYP | 938R | 939R | ||||||||
| B1B95 | 1033R | 1030R | ||||||||
| B3LYP | 904R | 901R | 906R | 890R | 1002R | 1001R | ||||
| B3LYPultrafine | 1002R | 1001R | ||||||||
| B3PW91 | 1016R | 1014R | ||||||||
| mPW1PW91 | 1030R | 1028R | ||||||||
| M06-2X | 1052R | 1052R | ||||||||
| PBEPBE | 958R | 957R | ||||||||
| PBEPBEultrafine | 958R | 957R | ||||||||
| PBE1PBE | 1030R | 1027R | ||||||||
| HSEh1PBE | 1026R | 1023R | ||||||||
| TPSSh | 1001R | 999R | ||||||||
| wB97X-D | 930R | 927R | 933R | 918R | 1048R | 1041R | ||||
| B97D3 | 953R | 950R | ||||||||
| Moller Plesset perturbation | MP2 | 819R | 814R | 811R | 796R | 970R | 957R | |||
| MP2=FULL | 979R | 959R | ||||||||
| MP3 | 1118 | |||||||||
| MP3=FULL | 1125 | |||||||||
| MP4 | 742 | |||||||||
| MP4=FULL | 763 | |||||||||
| B2PLYP | 962R | 958R | ||||||||
| B2PLYP=FULL | 965R | 958R | ||||||||
| B2PLYP=FULLultrafine | 965R | 958R | ||||||||
| Configuration interaction | CID | 1093 | 1086 | |||||||
| CISD | 1081 | 1076 | ||||||||
| Quadratic configuration interaction | QCISD | 988 | 976 | |||||||
| QCISD(T) | 975 | 965 | ||||||||
| QCISD(T)=FULL | 984 | 965 | ||||||||
| Coupled Cluster | CCD | 1069 | 1058 | |||||||
| CCSD | 1047 | 1036 | ||||||||
| CCSD=FULL | 1055 | 1038 | ||||||||
| CCSD(T) | 991 | 980 | ||||||||
| CCSD(T)=FULL | 1000 | 982 |
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