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 | -0.001342 | -0.006691 | -0.006691 | -0.004959 | -0.016695 | -0.017701 | -0.018287 | -0.074321 | -0.075136 | -0.031310 | -0.067995 | -0.009742 | -0.059119 | -0.011553 | -0.044187 |
MP4=FULL | -0.006385 | -0.016435 | -0.078044 | -0.009113 | -0.060767 | -0.010904 | -0.072137 | |||||||||
Coupled Cluster | CCSD=FULL | -0.016196 | -0.070748 | -0.008933 | -0.060094 | -0.010622 | ||||||||||
CCSD(T)=FULL | -0.016381 | -0.071166 | -0.009055 | -0.024263 | -0.010817 | |||||||||||
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 |