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 | -0.000185 | -0.003598 | -0.003598 | -0.002028 | -0.004773 | -0.004978 | -0.005383 | -0.037120 | -0.037304 | -0.013823 | -0.034088 | -0.004209 | -0.026032 | -0.059641 | -0.004658 | -0.029537 | -0.060551 |
MP3=FULL | -0.020204 | -0.008942 | ||||||||||||||||
MP4=FULL | -0.003356 | -0.004388 | -0.037919 | -0.003835 | -0.026028 | -0.004274 | -0.029728 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.004317 | -0.034790 | -0.003771 | -0.025826 | -0.060763 | -0.004198 | -0.029575 | -0.061706 | |||||||||
CCSD(T)=FULL | -0.004366 | -0.034960 | -0.003818 | -0.026014 | -0.061292 | -0.004255 | -0.029736 | -0.062237 | ||||||||||
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 |