Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Reaction > Transition State > Transition state frequencies |
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1305i | 1030i | 984i | 992i | 1144i | 1056i | 982i | 991i |
density functional | B3LYP | 1349i | 1404i | 1390i | 1445i | 1512i | 1485i | 1401i | 1437i |
mPW1PW91 | 1425i | 1458i | 1445i | 1462i | 1528i | 1492i | 1419i | ||
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1795i | 1524i | 1568i | 1495i | 1788i | 1636i | 1504i | |
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1567i | 1618i | 1793i | |||||
Coupled Cluster | CCD | 1808i | 1422i | 1459i | 1725i | ||||
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |