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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001036 | -0.011153 | -0.019156 | -0.006801 | -0.020384 | -0.020384 | -0.022174 | -0.176944 | -0.176944 | -0.044262 | -0.080710 | -0.013966 | -0.075573 | -0.017596 | -0.083870 | -0.139898 | -0.148022 |
MP3=FULL | -0.019289 | -0.047639 | ||||||||||||||||
MP4=FULL | -0.010188 | -0.019307 | -0.177242 | -0.012855 | -0.074922 | -0.016414 | -0.083388 | -0.140162 | -0.148490 | |||||||||
Coupled Cluster | CCSD=FULL | -0.019017 | -0.080731 | -0.012644 | -0.073837 | -0.016289 | -0.082411 | -0.138162 | -0.146567 | |||||||||
CCSD(T)=FULL | -0.019342 | -0.081502 | -0.012899 | -0.074926 | -0.016548 | -0.083477 | -0.139817 | 0.059872 | ||||||||||
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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z |