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 > Correlation > Full vs Frozen core energies |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000500 | -0.003295 | -0.003295 | -0.002344 | -0.007883 | -0.008210 | -0.008507 | -0.036899 | -0.037213 | -0.014845 | -0.033898 | -0.004535 | -0.028041 | -0.056608 | -0.005157 | -0.032941 | -0.057586 |
MP3=FULL | -0.007650 | -0.016677 | ||||||||||||||||
MP4=FULL | -0.003151 | -0.007680 | -0.038638 | -0.004225 | -0.028747 | -0.004845 | -0.034038 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.007454 | -0.035166 | -0.004075 | -0.028147 | -0.058360 | -0.004676 | -0.033389 | -0.059368 | |||||||||
CCSD(T)=FULL | -0.007558 | -0.035395 | -0.004146 | -0.028428 | -0.058960 | -0.004756 | -0.033686 | -0.078555 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |