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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000937 | -0.007012 | -0.007012 | -0.004757 | -0.014158 | -0.014896 | -0.015857 | -0.074802 | -0.075405 | -0.027034 | -0.091175 | -0.068060 | -0.009436 | -0.057729 | -0.119060 | -0.011112 | -0.066347 | -0.121419 | -0.011488 | -0.069142 |
B2PLYP=FULL | -0.000282 | -0.002061 | -0.002061 | -0.001400 | -0.004155 | -0.004365 | -0.004640 | -0.021176 | -0.021355 | -0.007816 | -0.025919 | -0.019294 | -0.002763 | -0.016603 | -0.003257 | -0.019042 | -0.003365 | -0.019829 | |||
Quadratic configuration interaction | QCISD(T)=FULL | -0.013715 | -0.094132 | -0.008742 | -0.058562 | -0.010396 | -0.067858 | ||||||||||||||
Coupled Cluster | CCSD=FULL | -0.013567 | -0.026709 | -0.093400 | -0.070171 | -0.008636 | -0.058087 | -0.010276 | -0.067668 | ||||||||||||
CCSD(T)=FULL | -0.013717 | -0.094131 | -0.070520 | -0.008742 | -0.058571 | -0.010397 | -0.067867 | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |