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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001671 | -0.006783 | -0.006783 | -0.005220 | -0.017658 | -0.019433 | -0.019702 | -0.074551 | -0.075954 | -0.035991 | -0.068665 | -0.010649 | -0.063838 | -0.012197 | -0.075191 |
MP3=FULL | -0.017349 | -0.019402 | -0.071729 | -0.010052 | -0.065635 | |||||||||||
MP4=FULL | -0.006488 | -0.017411 | -0.079117 | -0.010013 | -0.066050 | -0.011550 | ||||||||||
B2PLYP=FULL | -0.000503 | -0.002022 | -0.002022 | -0.001553 | -0.005209 | -0.005718 | -0.005797 | -0.021289 | -0.021707 | -0.010414 | -0.019641 | -0.003158 | -0.018473 | -0.003617 | -0.021694 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.017371 | -0.009960 | -0.065919 | -0.011491 | -0.078243 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.017182 | -0.036347 | -0.071638 | -0.011337 | -0.077679 | ||||||||||
CCSD(T)=FULL | -0.017376 | -0.072069 | -0.009960 | -0.065927 | -0.011492 | |||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |