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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 | -0.000708 | -0.005247 | -0.005247 | -0.003514 | -0.010913 | -0.011438 | -0.011933 | -0.056167 | -0.056646 | -0.024028 | -0.051428 | -0.007172 | -0.043367 | -0.087789 | -0.008286 | -0.049817 | -0.089420 |
MP3=FULL | -0.010454 | -0.025233 | ||||||||||||||||
MP4=FULL | -0.004976 | -0.010530 | -0.058391 | -0.006658 | -0.044201 | -0.007777 | -0.051144 | |||||||||||
B2PLYP=FULL | -0.000214 | -0.001552 | -0.001552 | -0.001038 | -0.003213 | -0.003362 | -0.003507 | -0.015954 | -0.016681 | -0.006952 | -0.014629 | -0.002113 | -0.012534 | -0.002440 | -0.014358 | |||
Coupled Cluster | CCSD=FULL | -0.010380 | -0.024012 | -0.053144 | -0.006542 | -0.043815 | -0.090453 | -0.008142 | -0.050757 | |||||||||
CCSD(T)=FULL | -0.010497 | -0.053436 | -0.006625 | -0.017837 | -0.091277 | -0.007738 | -0.051129 | -0.083214 | ||||||||||
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 |