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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 | 1839i | 2157i | 2072i | 2068i | 2008i | 2038i | 2000i | 2037i |
| density functional | B3LYP | 25i | 375i | 252i | 261i | 132i | 250i | 156i | 251i |
| mPW1PW91 | 325i | 633i | 525i | 499i | 421i | 490i | 433i | 488i | |
| 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 | 1726i | 1998i | 1632i | 1565i | 1483i | 1473i | 1436i | |
| 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 | 1408i | 1688i | 1356i | 1168i | 1118i | 1037i | ||
| Coupled Cluster | CCD | 1538i | 1823i | 1465i | 1344i | 1263i | 1259i | 1204i | |
| CCSD(T) | 1389i | 1640i | 1248i | 1048i | 1001i | ||||
| 3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |