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 |
3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.003435 | -0.004829 | -0.004829 | -0.005519 | -0.036802 | -0.036802 | -0.003811 | -0.058866 | -0.004315 | -0.072702 | -0.104055 | |||
MP3=FULL | -0.004491 | -0.016584 | |||||||||||||
B2PLYP=FULL | -0.001408 | -0.001606 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.004467 | -0.003464 | -0.023813 | -0.003948 | -0.026468 | -0.023813 | -0.075553 | -0.107143 | ||||||
3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ |