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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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001995 | -0.010349 | -0.010349 | -0.007557 | -0.025213 | -0.026294 | -0.027174 | -0.112407 | -0.113286 | -0.050892 | -0.134827 | -0.102678 | -0.014672 | -0.089242 | -0.172637 | -0.017647 | -0.106287 | -0.176926 |
MP3=FULL | -0.024625 | -0.026602 | -0.106775 | -0.013737 | |||||||||||||||
B2PLYP=FULL | -0.000602 | -0.003074 | -0.003074 | -0.002244 | -0.007430 | -0.007739 | -0.007997 | -0.032011 | -0.032273 | -0.014727 | -0.038585 | -0.029282 | -0.004338 | -0.025801 | -0.005220 | -0.030651 | |||
Quadratic configuration interaction | QCISD(T)=FULL | -0.024746 | |||||||||||||||||
Coupled Cluster | CCSD=FULL | -0.024390 | -0.051077 | -0.139012 | -0.106611 | -0.013449 | -0.090675 | -0.016365 | |||||||||||
CCSD(T)=FULL | -0.107440 | -0.013636 | |||||||||||||||||
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 |