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 | -0.001403 | -0.008601 | -0.008601 | -0.006102 | -0.020251 | -0.020573 | -0.021400 | -0.093463 | -0.093793 | -0.038067 | -0.085247 | -0.011569 | -0.071269 | -0.143296 | -0.013565 | -0.083239 | -0.146373 |
MP3=FULL | -0.019741 | -0.037398 | ||||||||||||||||
MP4=FULL | -0.008173 | -0.019826 | -0.097092 | -0.010791 | -0.072947 | -0.012787 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.019532 | -0.088450 | -0.010582 | -0.072288 | -0.012541 | -0.085162 | |||||||||||
CCSD(T)=FULL | -0.019770 | -0.124502 | -0.010736 | -0.072917 | -0.012718 | -0.083273 | ||||||||||||
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 |