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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 | 1542 |
|---|---|---|
| PM6 | 1350 | |
| composite | G2 | 1411 |
| G3 | 1411 | |
| G3B3 | 1317 | |
| G3MP2 | 1411 | |
| G4 | 1345 | |
| CBS-Q | 1397 | |
| molecular mechanics | DREIDING | 1059 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1172 | 1397 | 1161 | 1383 | 1166 | 1165 | 1414 | ||
| ROHF | 1413 | |||||||||
| density functional | BLYP | 1222 | ||||||||
| B1B95 | 1129 | 1313 | 1335 | |||||||
| B3LYP | 1093 | 1271 | 1084 | 1259 | 1101 | 1099 | 1300 | |||
| B3LYPultrafine | 1300 | |||||||||
| B3PW91 | 1320 | |||||||||
| mPW1PW91 | 1336 | |||||||||
| M06-2X | 1359 | |||||||||
| PBEPBE | 1259 | |||||||||
| PBEPBEultrafine | 1259 | |||||||||
| PBE1PBE | 1340 | |||||||||
| HSEh1PBE | 1332 | |||||||||
| TPSSh | 1282 | |||||||||
| wB97X-D | 1134 | 1326 | 1124 | 1313 | 1130 | 1129 | 1334 | |||
| B97D3 | 1250 | |||||||||
| Moller Plesset perturbation | MP2 | 1054 | 1293 | 1053 | 1284 | 1064 | 1063 | 1333 | ||
| MP2=FULL | 1335 | |||||||||
| ROMP2 | 1335 | |||||||||
| MP3 | 1376 | |||||||||
| MP3=FULL | 1378 | |||||||||
| MP4 | 1290 | |||||||||
| MP4=FULL | 1292 | |||||||||
| B2PLYP | 1305 | |||||||||
| B2PLYP=FULL | 1306 | |||||||||
| B2PLYP=FULLultrafine | 1305 | |||||||||
| Configuration interaction | CID | 1378 | ||||||||
| CISD | 1367 | |||||||||
| Quadratic configuration interaction | QCISD | 1320 | ||||||||
| QCISD(T) | 1301 | |||||||||
| QCISD(T)=FULL | 1303 | |||||||||
| QCISD(TQ) | 1323 | |||||||||
| QCISD(TQ)=FULL | 1326 | |||||||||
| Coupled Cluster | CCD | 1355 | ||||||||
| CCSD | 1339 | |||||||||
| CCSD=FULL | 1342 | |||||||||
| CCSD(T) | 1312 | |||||||||
| CCSD(T)=FULL | 1315 |
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