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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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002788 | -0.010095 | -0.010095 | -0.008228 | -0.028939 | -0.031068 | -0.031571 | -0.111769 | -0.113441 | -0.051733 | -0.102584 | -0.015878 | -0.096220 | -0.018286 | -0.114691 |
MP3=FULL | -0.028632 | -0.031274 | -0.107484 | -0.015004 | ||||||||||||
MP4=FULL | -0.009696 | -0.028771 | -0.118650 | -0.014986 | ||||||||||||
B2PLYP=FULL | -0.000845 | -0.003024 | -0.003024 | -0.002459 | -0.008561 | -0.009171 | -0.009321 | -0.032007 | -0.032508 | -0.015032 | -0.029419 | -0.004735 | -0.027901 | -0.005448 | -0.033142 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.028695 | -0.014894 | |||||||||||||
Coupled Cluster | CCSD=FULL | -0.028364 | -0.107385 | -0.014670 | ||||||||||||
CCSD(T)=FULL | -0.028705 | -0.108083 | -0.014895 | |||||||||||||
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 |