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 | -0.001074 | -0.012618 | -0.012618 | -0.008043 | -0.022948 | -0.023091 | -0.025053 | -0.131885 | -0.131987 | -0.049519 | -0.119518 | -0.015617 | -0.095708 |
MP4=FULL | -0.011797 | -0.022055 | -0.134885 | -0.014440 | -0.095643 | |||||||||
B2PLYP=FULL | -0.000320 | -0.003696 | -0.003696 | -0.002357 | -0.006709 | -0.006750 | -0.007312 | -0.037232 | -0.037263 | -0.014251 | -0.033782 | -0.004549 | -0.027496 | |
Coupled Cluster | CCSD=FULL | -0.013924 | -0.122595 | -0.014187 | -0.095467 | |||||||||
CCSD(T)=FULL | -0.021934 | -0.123191 | -0.014356 | -0.102614 | ||||||||||
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 |