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 |
6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|---|---|
hartree fock | HF | 2328i | 2264i | 2261i | 2205i | 2230i | 2191i |
density functional | B3LYP | 555i | 460i | 426i | |||
mPW1PW91 | 822i | 715i | |||||
6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
Moller Plesset perturbation | MP2 | 2161i | 1850i | 1732i | 1720i | ||
Coupled Cluster | CCSD | 1860i | 1544i | ||||
6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ |