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** | 6-31+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 | -0.019926 | -0.004298 | -0.007461 | -0.007310 | -0.007310 | -0.007839 | -0.141527 | -0.141527 | -0.011475 | -0.004087 | -0.031085 | -0.045923 | -0.004453 | -0.033258 | -0.046695 | |
MP3=FULL | -0.007335 | -0.008231 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.007565 | -0.090689 | -0.004208 | -0.034387 | -0.050400 | -0.004586 | -0.036769 | -0.051256 | ||||||||
STO-3G | 3-21G | 3-21G* | 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 |