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 | 2107i |
---|---|---|
PM3 | 2004i |
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 | 2812i | 2830i | 2761i | 2712i | 2648i | 2703i | 2661i | 2711i |
density functional | B3LYP | 1209i | 1343i | 1195i | 1146i | 1003i | 1156i | 979i | 1147i |
mPW1PW91 | 1220i | 1354i | 1170i | 1098i | 987i | 1113i | 970i | 1098i | |
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 | 2336i | 2260i | 2006i | 1859i | 1795i | 1824i | 1764i | 1824i |
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 | 2080i | 2057i | 1857i | 1704i | 1650i | 1684i | 1618i | |
Coupled Cluster | CCD | 2293i | 2333i | 2114i | 1986i | 1906i | 1957i | 1897i | |
CCSD | 2091i | 2082i | |||||||
CCSD(T) | 2033i | 2019i | 1787i | 1583i | |||||
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |