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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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