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 | cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.004129 | -0.001092 | -0.003161 | -0.000071 | -0.000118 | -0.000118 | -0.000130 | -0.107773 | -0.107862 | -0.000904 | -0.029790 | -0.080247 | -0.160239 | -0.215095 |
MP4=FULL | -0.001196 | -0.000108 | -0.103413 | -0.088914 | -0.175087 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.000104 | -0.032580 | -0.088117 | -0.172740 | -0.230805 | |||||||||
CCSD(T)=FULL | -0.000108 | -0.033048 | -0.089352 | -0.175440 | -0.236364 | ||||||||||
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 |