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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 | 1356 |
|---|---|---|
| molecular mechanics | DREIDING | 1382 |
| 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 917 | 915 | 1011 | 1011 | 1007 | 1025 | 1020 | 996 | 1008 | 1016 | 1006 | 1015 | ||||||||
| ROHF | 1335 | 1460 | 1453 | 1453 | 1447 | 1461 | 1444 | 1448 | |||||||||||||
| density functional | LSDA | 1414 | 1199 | 1283 | 1183 | 1266 | 1266 | 1264 | 1284 | 1284 | 1270 | 1262 | 1279 | 1259 | |||||||
| BLYP | 1149 | 1228 | 1130 | 1210 | 1210 | 1207 | 1224 | 1208 | 1222 | ||||||||||||
| B1B95 | 1441 | 1306 | 1193 | 1301 | 1295 | 1293 | 1307 | 1307 | 1294 | 1289 | 1303 | 1290 | |||||||||
| B3LYP | 1190 | 1282 | 1171 | 1268 | 1268 | 1264 | 1283 | 1272 | 1270 | 1264 | 1278 | 1259 | |||||||||
| B3LYPultrafine | 1277 | ||||||||||||||||||||
| B3PW91 | 1196 | 1289 | 1280 | 1280 | 1278 | 1296 | 1296 | 1284 | 1276 | 1289 | 1272 | ||||||||||
| mPW1PW91 | 1198 | 1289 | 1289 | 1287 | 1306 | 1285 | 1297 | ||||||||||||||
| M06-2X | 1326 | 1310 | 1332R | ||||||||||||||||||
| PBEPBE | 1253 | ||||||||||||||||||||
| PBE1PBE | 1292 | ||||||||||||||||||||
| HSEh1PBE | 1199 | 1288 | 1286 | 1295 | |||||||||||||||||
| TPSSh | 1266 | 1264 | 1268 | 1273 | |||||||||||||||||
| wB97X-D | 1296 | 1282 | 1280 | 1303 | 1286 | 1280 | 1291 | 1289 | |||||||||||||
| B97D3 | 1146 | 1222 | 1220 | 1235 | 1238 | 1220 | 1229 | 1228 | 1231R | ||||||||||||
| 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1267 | 1001 | 1193 | 978 | 1542 | 1209 | 1210 | 1609 | 1255 | 1569 | 1208 | 1192 | 1269 | 1310 | 1193 | 1271 | 1311 | 1285 | ||
| MP2=FULL | 1002 | 1217 | 1217 | 1219 | 1261 | 1261 | 1200 | 1331 | 1202 | 1314 | |||||||||||
| MP3=FULL | 2094 | 2114 | |||||||||||||||||||
| MP4 | 1249 | 1285 | 1290 | ||||||||||||||||||
| B2PLYP | 1424 | 1429 | |||||||||||||||||||
| B2PLYP=FULLultrafine | 1426R | 1421R | 1431R | 1429 | |||||||||||||||||
| Configuration interaction | CID | 1157 | 1187 | ||||||||||||||||||
| CISD | 1207 | ||||||||||||||||||||
| 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1130 | 1267 | 1267 | 1263 | 1276 | 1275 | 1441 | 1271 | 1274 | |||||||||||
| QCISD(T) | 1272 | ||||||||||||||||||||
| Coupled Cluster | CCD | 1186 | 1217 | ||||||||||||||||||
| CCSD | 1276 | ||||||||||||||||||||
| CCSD(T) | 1257 | 1257 | 1267 | ||||||||||||||||||
| 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 910 | 972 | 898 | 973 | 916 | 940 | 1021 | ||
| density functional | B1B95 | 1145 | ||||||||
| B3LYP | 1138 | 1234 | 1135 | 1227 | 1167 | 1188 | 1285 | |||
| PBEPBE | 1250 | |||||||||
| Moller Plesset perturbation | MP2 | 948 | 1123 | 947 | 1153 | 974 | 1002 | 1619 |
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