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 | -0.000639 | -0.002590 | -0.002590 | 0.011112 | -0.008247 | -0.008247 | -0.008481 | -0.034422 | -0.034422 | -0.009405 | -0.031282 | -0.002937 | -0.020659 | -0.048159 | -0.003356 | -0.024374 | -0.048868 |
MP3=FULL | -0.008316 | -0.015858 | ||||||||||||||||
MP4=FULL | -0.012108 | -0.008224 | -0.035867 | -0.002689 | -0.021118 | -0.003125 | -0.025117 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.008055 | -0.033105 | -0.002659 | -0.020912 | -0.050427 | -0.003072 | -0.024982 | -0.051178 | |||||||||
CCSD(T)=FULL | -0.008157 | -0.033334 | -0.002715 | -0.021073 | -0.050912 | -0.003133 | -0.025071 | -0.051660 | ||||||||||
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 |