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 |
semi-empirical | AM1 | 1729i |
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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 | 2953i | 3177i | 3125i | 3132i | 3106i | 3140i | 3099i | 3138i |
density functional | B3LYP | 1444i | 857i | 857i | 649i | 882i | |||
mPW1PW91 | 1429i | 782i | 767i | 610i | 785i | ||||
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 | 1926i | 1795i | ||||||
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 | 2152i | 2180i | 1850i | |||||
Coupled Cluster | CCD | 2346i | 2217i | ||||||
CCSD | 1845i | ||||||||
CCSD(T) | 2060i | 1677i | |||||||
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |