![]() |
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 | -0.000177 | -0.006900 | -0.003557 | -0.032236 | -0.032236 | -0.033803 | -0.431137 | -0.431137 | -0.096765 | -0.486604 | -0.099838 | -0.011994 | -0.070596 | -0.140336 | -0.014943 | -0.079101 | -0.143279 | -0.015977 | -0.083506 | |
MP3=FULL | -0.030151 | -0.031675 | -0.437792 | -0.089831 | -0.010613 | -0.064153 | -0.014248 | -0.076409 | |||||||||||||
MP4=FULL | -0.006435 | -0.031030 | -0.461474 | -0.011155 | -0.014070 | -0.015069 | |||||||||||||||
B2PLYP=FULL | -0.000054 | -0.002038 | -0.004136 | -0.003511 | -0.009297 | -0.009297 | -0.125920 | -0.125920 | -0.029307 | -0.142424 | -0.009565 | -0.023156 | -0.004490 | -0.024331 | |||||||
Quadratic configuration interaction | QCISD(T)=FULL | -0.011594 | -0.013849 | ||||||||||||||||||
Coupled Cluster | CCSD=FULL | -0.029563 | -0.074194 | -0.091744 | -0.131628 | -0.012915 | -0.120690 | -0.013832 | -0.076136 | ||||||||||||
CCSD(T)=FULL | -0.029256 | -0.453098 | -0.010576 | -0.013776 | -0.078392 | ||||||||||||||||
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 |