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 | -0.002425 | -0.011973 | -0.011973 | -0.008870 | -0.029775 | -0.031253 | -0.032240 | -0.130821 | -0.131967 | -0.059244 | -0.119520 | -0.017273 | -0.104902 | -0.020503 | |
MP3=FULL | -0.029125 | -0.031597 | -0.124420 | -0.016186 | -0.107339 | |||||||||||
B2PLYP=FULL | -0.000733 | -0.003560 | -0.003560 | -0.002637 | -0.009207 | -0.037289 | -0.017139 | -0.034115 | -0.005119 | -0.030357 | -0.006068 | -0.035881 | ||||
Quadratic configuration interaction | QCISD(T)=FULL | -0.029164 | -0.016063 | |||||||||||||
Coupled Cluster | CCSD=FULL | -0.028835 | -0.124236 | -0.015835 | -0.018982 | |||||||||||
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 |