III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CD3Cl (methyl chloride d3)
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000500 | -0.005951 | -0.013390 | -0.003940 | -0.014525 | -0.015087 | -0.015722 | -0.067372 | -0.067832 | -0.027972 | -0.044201 | -0.008743 | -0.049543 | -0.091084 | -0.010218 | -0.054672 | -0.092916 |
MP3=FULL | -0.013591 | -0.017557 | ||||||||||||||||
MP4=FULL | -0.005559 | -0.013787 | -0.068578 | -0.007956 | -0.049082 | -0.009428 | -0.054473 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.013479 | -0.043877 | -0.007696 | -0.048060 | -0.089978 | -0.009099 | -0.053381 | -0.091809 | |||||||||
CCSD(T)=FULL | -0.013745 | -0.044436 | -0.007916 | -0.048917 | -0.091398 | -0.009360 | -0.054283 | -0.093252 | ||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |