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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000990 | -0.012613 | -0.012613 | -0.008005 | -0.022592 | -0.022591 | -0.024711 | -0.131805 | -0.131805 | -0.047227 | -0.119266 | -0.015407 | -0.094707 |
MP3=FULL | -0.021517 | -0.023627 | -0.122417 | -0.014212 | -0.094924 | |||||||||
MP4=FULL | -0.011764 | -0.021738 | -0.134570 | -0.014255 | -0.095087 | |||||||||
B2PLYP=FULL | -0.000295 | -0.003689 | -0.003689 | -0.002343 | -0.006602 | -0.006602 | -0.007209 | -0.037181 | -0.037181 | -0.013595 | -0.033684 | -0.004482 | -0.027191 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.021599 | -0.014166 | -0.095055 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.021376 | -0.046601 | -0.122245 | -0.014003 | -0.094317 | ||||||||
CCSD(T)=FULL | -0.021608 | -0.122828 | -0.014169 | -0.095086 | ||||||||||
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 |