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 | -0.000885 | -0.005036 | -0.005036 | -0.003614 | -0.011803 | -0.012635 | -0.013674 | -0.055599 | -0.056274 | -0.022146 | -0.050993 | -0.007199 | -0.044389 | -0.008274 | -0.051664 |
MP3=FULL | -0.011526 | -0.025622 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.011498 | -0.053247 | -0.006680 | -0.045336 | -0.007743 | -0.051480 | |||||||||
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 |