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 | 563i |
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3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2202i | 2244i | 2232i | 2200i | 2126i | 2195i | 2131i |
density functional | B3LYP | 1073i | 1147i | 1158i | 1136i | 994i | 1133i | 970i |
mPW1PW91 | 1034i | 1137i | 1133i | 1101i | 973i | 973i | ||
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
Moller Plesset perturbation | MP2 | 1962i | 1864i | 1757i | 1665i | 1558i | 1642i | 1548i |
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
Quadratic configuration interaction | QCISD | 1754i | 1663i | 1566i | 1451i | |||
Coupled Cluster | CCD | 1900i | 1796i | 1710i | 1696i | 1591i | ||
CCSD | 1768i | |||||||
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ |