| |
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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.003213 | -0.011098 | -0.018614 | -0.008000 | -0.026134 | -0.027813 | -0.028509 | -0.179698 | -0.180903 | -0.049108 | -0.082082 | -0.015819 | -0.093089 | -0.019076 | -0.107621 |
| MP3=FULL | -0.027763 | -0.084010 | -0.014786 | -0.093692 | ||||||||||||
| MP4=FULL | -0.010607 | -0.025709 | -0.183431 | -0.014958 | -0.095194 | -0.018228 | ||||||||||
| B2PLYP=FULL | -0.001011 | -0.003398 | -0.005696 | -0.002441 | -0.007859 | -0.008341 | -0.008553 | -0.051997 | -0.052361 | -0.014575 | -0.023918 | -0.004803 | -0.027456 | -0.005786 | -0.031598 | |
| Quadratic configuration interaction | QCISD(TQ)=FULL | -0.024980 | -0.018453 | |||||||||||||
| Coupled Cluster | CCSD=FULL | -0.025163 | -0.083910 | -0.014514 | -0.093477 | -0.017699 | -0.108688 | |||||||||
| CCSD(T)=FULL | -0.025603 | -0.084850 | -0.014855 | -0.094886 | -0.018103 | -0.076363 | ||||||||||
| 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 |