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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 | 940 |
|---|---|---|
| PM3 | 768 | |
| PM6 | 852 | |
| composite | G2 | 1008 |
| G3 | 1008 | |
| G3B3 | 949 | |
| G4 | 949 | |
| CBS-Q | 1016 |
| 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1116 | 950 | 1006 | 943 | 1008 | 1008 | 1002 | 1016 | 1016 | 999 | 1001 | 1004 | 995 | 997 | 998 | 993 | 996 | 1139 | |
| ROHF | 977 | 1059 | 968 | 1055 | 1055 | 1050 | 1055 | 1055 | 1054 | 1058 | 1054 | 1055 | 1048 | 1052 | 1054 | |||||
| density functional | LSDA | 1166 | 967 | 967 | 908 | 957 | 957 | 955 | 965 | 965 | 957 | 963 | 959 | 965 | 956 | 964 | ||||
| BLYP | 1115 | 859 | 918 | 855 | 905 | 905 | 901 | 911 | 911 | 905 | 911 | 909 | 914 | 905 | 913 | |||||
| B1B95 | 1193 | 970 | 907 | 967 | 967 | 964 | 972 | 972 | 964 | 972 | 968 | 970 | 963 | 969 | ||||||
| B3LYP | 1166 | 896 | 961 | 890 | 949 | 949 | 945 | 954 | 954 | 949 | 953 | 951 | 955 | 956 | 947 | 954 | 955 | |||
| B3LYPultrafine | 897 | 950 | 950 | 946 | 955 | 954 | 952 | 956 | 948 | 955 | ||||||||||
| B3PW91 | 1185 | 910 | 973 | 909 | 967 | 967 | 965 | 973 | 973 | 966 | 970 | 969 | 972 | 964 | 971 | |||||
| mPW1PW91 | 1198 | 918 | 983 | 917 | 977 | 977 | 975 | 983 | 983 | 976 | 980 | 979 | 981 | 974 | 980 | |||||
| M06-2X | 1227 | 946 | 991 | 946 | 993 | 993 | 991 | 997 | 997 | 993 | 1012R | 993 | 996 | 993 | 991 | 992 | ||||
| PBEPBE | 1145 | 880 | 936 | 882 | 930 | 930 | 928 | 936 | 936 | 930 | 934 | 934 | 936 | 930 | 935 | |||||
| PBEPBEultrafine | 882 | 933 | 933 | 930 | 939 | 937 | 936 | 938 | 932 | 937 | ||||||||||
| PBE1PBE | 1201 | 982 | 917 | 977 | 977 | 974 | 982 | 982 | 975 | 979 | 978 | 980 | 973 | 978 | ||||||
| HSEh1PBE | 1197 | 913 | 980 | 912 | 973 | 973 | 971 | 978 | 978 | 972 | 976 | 975 | 977 | 970 | 975 | |||||
| TPSSh | 1171 | 884 | 947 | 895 | 951 | 951 | 949 | 956 | 956 | 949 | 953 | 952 | 955 | 954 | 948 | 954 | 954 | |||
| wB97X-D | 1204 | 929 | 994 | 924 | 989 | 989 | 987 | 992 | 992 | 987 | 992 | 986 | 991 | 992 | 980 | 990 | 992 | |||
| B97D3 | 1064 | 918R | ||||||||||||||||||
| 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1476 | 1065 | 1139 | 1077 | 1157 | 1157 | 1152 | 1139 | 1139 | 1155 | 1155 | 1158 | 1161 | 1166 | 1148 | 1159 | 1166 | ||
| MP2=FULL | 1478 | 1065 | 1139 | 1077 | 1159 | 1159 | 1154 | 1141 | 1141 | 1156 | 1155 | 1160 | 1168 | 1170 | 1150 | 1171 | 1169 | |||
| ROMP2 | 1192 | 985 | 928 | 994 | 994 | 988 | 985 | 985 | 971 | 980 | 968 | 971 | 958 | |||||||
| MP3 | 1136 | 1131 | 1131 | 1132 | 1137 | |||||||||||||||
| MP3=FULL | 1036 | 1120 | 1044 | 1137 | 1137 | 1132 | 1118 | 1118 | 1132 | 1130 | 1134 | 1144 | 1124 | 1148 | ||||||
| MP4 | 1029 | 1127 | 1105 | 1120 | 1119 | 1122 | 1106 | 1119 | ||||||||||||
| MP4=FULL | 1030 | 1129 | 1107 | 1120 | 1129 | 1108 | 1132 | |||||||||||||
| B2PLYP | 1185 | 888 | 964 | 888 | 957 | 957 | 952 | 956 | 956 | 950 | 954 | 949 | 954 | 942 | 951 | |||||
| B2PLYP=FULL | 1186 | 888 | 964 | 888 | 958 | 958 | 953 | 956 | 956 | 953 | 954 | 950 | 958 | 944 | 959 | |||||
| B2PLYP=FULLultrafine | 1185 | 888 | 964 | 888 | 959R | 959 | 954 | 957 | 957 | 953 | 955 | 951R | 958R | 944 | 959 | |||||
| Configuration interaction | CID | 1004 | 1090 | 1006 | 1105 | 1091 | ||||||||||||||
| CISD | 930 | 1040 | 930 | 1059 | 1048 | |||||||||||||||
| 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 823 | 951 | 824 | 966 | 966 | 962 | 958 | 958 | 968 | 960 | 950 | 972 | 943 | 970 | |||||
| QCISD(T) | 930 | 923 | 921 | 909 | 928 | 902 | 925 | |||||||||||||
| QCISD(T)=FULL | 934 | 930 | 912 | 943 | 945 | 905 | 952 | 943 | ||||||||||||
| QCISD(TQ) | 910 | 905 | 880 | 902 | 913 | 872 | 899 | 911 | ||||||||||||
| QCISD(TQ)=FULL | 916 | 911 | 884 | 921 | 924 | 877 | 931 | |||||||||||||
| Coupled Cluster | CCD | 1004 | 1093 | 1008 | 1110 | 1110 | 1106 | 1095 | 1095 | 1108 | 1106 | 1105 | 1114 | 1095 | 1111 | |||||
| CCSD | 979 | 972 | 970 | 958 | 976 | 986 | 950 | 973 | 984 | |||||||||||
| CCSD=FULL | 984 | 980 | 972 | 962 | 992 | 996 | 954 | 1000 | 994 | |||||||||||
| CCSD(T) | 962 | 962 | 954 | 950 | 938 | 952 | 961 | 928 | 949 | 959 | ||||||||||
| CCSD(T)=FULL | 967 | 952 | 941 | 968 | 969 | 932 | 975 | 967 | ||||||||||||
| 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 912 | 961 | 905 | 967 | 923 | 934 | 1149 | ||
| density functional | B3LYP | 859 | 920 | 851 | 915 | 872 | 884 | 1084 | ||
| PBEPBE | 1069 | |||||||||
| wB97X-D | 891 | 947 | 882 | 947 | 899 | 915 | ||||
| Moller Plesset perturbation | MP2 | 1068 | 1153 | 1055 | 1132 | 1070 | 1077 | 1164 |
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