III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For COHBr (Formyl bromide)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000510 | -0.006748 | -0.013631 | -0.012988 | -0.034915 | -0.035103 | -0.036248 | -0.431778 | -0.431966 | -0.098244 | -0.012447 | -0.073471 | -0.015352 | -0.082473 |
MP3=FULL | -0.032802 | -0.055628 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.033558 | -0.011550 | -0.070585 | -0.014384 | -0.032262 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |