Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Excited State > Transition state OR Calculated > Reaction > Transition State > Transition state |
semi-empirical | AM1 | -12.8 |
---|---|---|
PM3 | -85.3 |
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 | 71.1 | 75.0 | 74.8 | 73.9 | 70.6 | 73.6 | 70.1 | |
ROHF | 5470.7 | ||||||||
density functional | B3LYP | 15.0 | 18.4 | 17.2 | 13.2 | 17.8 | 13.2 | ||
mPW1PW91 | 22.3 | 26.5 | 24.8 | 20.6 | 24.5 | ||||
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 | 69.7 | 71.9 | 64.0 | 57.6 | 55.6 | 55.3 | 52.9 | 31.5 |
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 | 60.5 | 62.3 | 54.7 | 43.9 | 43.0 | |||
Coupled Cluster | CCD | 64.1 | 65.8 | 58.5 | 48.8 | 47.9 | 47.0 | 44.1 | 46.1 |
CCSD | 60.5 | 62.3 | 54.8 | 44.9 | 43.9 | 43.1 | 40.1 | 42.1 | |
CCSD(T) | 60.3 | 62.0 | 54.1 | 43.9 | 43.1 | 41.9 | 39.1 | 40.9 | |
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |