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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001266 | -0.004824 | -0.004824 | -0.003855 | -0.013844 | -0.014679 | -0.014923 | -0.055068 | -0.055748 | -0.021008 | -0.050414 | -0.007262 | -0.045773 | -0.008086 | -0.053359 |
MP3=FULL | -0.013732 | -0.017398 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.013730 | -0.053187 | -0.006828 | -0.047502 | -0.007647 | -0.055746 | |||||||||
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 |