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 | -0.004617 | -0.021394 | -0.051215 | -0.014200 | -0.047045 | -0.047627 | -0.050621 | -0.290105 | -0.290542 | -0.094394 | -0.132576 | -0.029046 | -0.178800 | -0.036388 | -0.193359 |
MP4=FULL | -0.020028 | -0.044815 | -0.291528 | -0.026720 | -0.177380 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.043665 | -0.129946 | -0.025778 | -0.173389 | |||||||||||
CCSD(T)=FULL | -0.044698 | -0.132095 | -0.026612 | -0.176782 | -0.033854 | |||||||||||
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 |