| |
Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 | -0.004265 | -0.005117 | -0.011043 | -0.016374 | -0.030333 | -0.030333 | -0.031886 | -0.429519 | -0.429519 | -0.089212 | -0.158794 | -0.009582 | -0.060615 | -0.107714 | -0.011401 | -0.065334 | -0.112173 |
| MP4=FULL | -0.004849 | -0.032302 | -0.418111 | -0.009468 | -0.061253 | -0.011327 | -0.065883 | |||||||||||
| Coupled Cluster | CCSD=FULL | -0.030884 | -0.086204 | -0.137921 | -0.008732 | -0.054675 | -0.097062 | -0.010407 | -0.058847 | -0.100791 | ||||||||
| CCSD(T)=FULL | -0.032077 | -0.140319 | -0.009221 | -0.056930 | -0.099844 | -0.010992 | -0.061190 | -0.103602 | ||||||||||
| 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 |