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 | -0.001404 | -0.013241 | -0.021219 | -0.008164 | -0.024722 | -0.024722 | -0.026801 | -0.195762 | -0.195762 | -0.053691 | -0.098218 | -0.017068 | -0.090421 | -0.022227 | -0.101052 |
MP3=FULL | -0.023532 | -0.049294 | ||||||||||||||
Coupled Cluster | CCSD=FULL | -0.023284 | -0.052310 | -0.088897 | -0.099910 | |||||||||||
CCSD(T)=FULL | -0.023671 | -0.099617 | -0.015872 | -0.090074 | -0.021021 | |||||||||||
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 |