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 |
3-21G | 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|---|---|
hartree fock | HF | 291.8 | 220.5 | 411.3 | |||
density functional | B3LYP | 289.6 | 229.5 | 214.0 | 213.2 | 216.5 | 206.5 |
mPW1PW91 | 284.5 | 233.0 | 222.4 | 213.1 | 208.3 | ||
3-21G | 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
Moller Plesset perturbation | MP2 | 328.5 | 261.7 | 245.6 | 246.9 | 237.6 | 237.2 |
3-21G | 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
Quadratic configuration interaction | QCISD | 302.3 | 234.5 | 227.2 | |||
Coupled Cluster | CCD | 243.4 | |||||
CCSD | 294.3 | 218.2 | 204.1 | 200.1 | |||
CCSD(T) | 290.5 | 217.0 | 202.0 | 198.3 | 199.8 | ||
3-21G | 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ |