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 | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000350 | -0.003584 | -0.003584 | -0.002200 | -0.005762 | -0.006237 | -0.006688 | -0.037384 | -0.037835 | -0.016074 | -0.034413 | -0.004667 | -0.028026 | -0.059844 | -0.005211 | -0.032160 | -0.060769 |
MP3=FULL | -0.005341 | -0.028251 | ||||||||||||||||
MP4=FULL | -0.003330 | -0.005362 | -0.038651 | -0.004264 | -0.028211 | -0.004794 | -0.032588 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.005267 | -0.035258 | -0.004189 | -0.027874 | -0.061182 | -0.004701 | -0.032233 | -0.061969 | |||||||||
CCSD(T)=FULL | -0.005334 | -0.035447 | -0.004240 | -0.028131 | -0.061741 | -0.004761 | -0.032495 | -0.062693 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |