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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000541 | -0.012011 | -0.019963 | -0.007328 | -0.023755 | -0.023901 | -0.025620 | -0.125845 | -0.125968 | -0.055511 | -0.097606 | -0.016383 | -0.089088 | -0.020451 | -0.099701 | -0.158479 | -0.223115 | -0.387624 |
MP3=FULL | -0.022238 | -0.043250 | |||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.022199 | -0.098766 | -0.014888 | -0.088149 | -0.158004 | -0.388800 | ||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ |