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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000961 | -0.010012 | -0.023992 | -0.024177 | -0.064903 | -0.065744 | -0.067422 | -0.826520 | -0.827211 | -0.185912 | -0.929126 | -0.165847 | -0.021308 | -0.124328 | -0.027008 | -0.143083 |
B2PLYP=FULL | -0.000294 | -0.003023 | -0.007305 | -0.007122 | -0.019783 | -0.020025 | -0.020522 | -0.242384 | -0.242586 | -0.056833 | -0.272578 | -0.048956 | -0.006516 | -0.037003 | -0.008233 | -0.042333 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.062490 | -0.019865 | -0.118538 | -0.025427 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.061256 | -0.173677 | -0.855061 | -0.150971 | -0.019016 | -0.115029 | -0.024328 | -0.133241 | ||||||||
CCSD(T)=FULL | -0.062506 | -0.863787 | -0.154700 | -0.019843 | -0.118473 | -0.025368 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |