Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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 | 2287i | 2390i | 2354i | 2294i | 2272i | 2294i | 2266i | 2297i |
ROHF | 3993i | ||||||||
density functional | B3LYP | 635i | 883i | 815i | 735i | 503i | 746i | 529i | 734i |
mPW1PW91 | 866i | 1101i | 993i | 889i | 728i | 896i | 756i | 881i | |
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 | 2253i | 2322i | 2106i | 1999i | 1968i | 1965i | 1940i | 1963i |
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 | 1896i | 1963i | 1730i | 1561i | 1488i | 1526i | 1458i | |
Coupled Cluster | CCD | 2051i | 2109i | 1892i | 1736i | 1680i | 1706i | 1648i | 1716i |
CCSD | 1915i | 1966i | 1739i | 1576i | 1507i | 1538i | 1476i | 1540i | |
CCSD(T) | 1898i | 1957i | 1714i | 1551i | 1485i | 1510i | 1452i | 1510i | |
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |