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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 |
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 | 1952i | 2061i | 1998i | 1985i | 1963i | 1985i | 1938i | 1975i |
density functional | B3LYP | 514i | 754i | 559i | 568i | 468i | 535i | 458i | 511i |
mPW1PW91 | 655i | 899i | 723i | 701i | 623i | 677i | 613i | ||
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 | 1892i | 1987i | 1712i | 1655i | 1632i | 1609i | 1573i | 1581i |
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 | 1676i | 1782i | 1487i | 1390i | 1367i | 1338i | 1282i | |
Coupled Cluster | CCD | 1756i | 1872i | 1588i | 1492i | 1472i | 1445i | ||
CCSD | 1676i | 1787i | 1491i | 1368i | |||||
CCSD(T) | 1659i | 1766i | 1453i | 1327i | 1327i | ||||
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |