III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C6H12 ((Z)-hex-3-ene)
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 | -0.002796 | -0.009974 | -0.009974 | -0.008072 | -0.028713 | -0.030831 | -0.031268 | -0.111591 | -0.113267 | -0.050710 | -0.102331 | -0.015713 | -0.095670 | -0.018114 | -0.113430 |
MP4=FULL | -0.009577 | -0.028551 | -0.118479 | -0.014827 | -0.099767 | |||||||||||
B2PLYP=FULL | -0.000847 | -0.002989 | -0.002989 | -0.002414 | -0.008497 | -0.009103 | -0.009231 | -0.031958 | -0.032460 | -0.014714 | -0.029343 | -0.004689 | -0.027756 | -0.005392 | -0.032798 | |
Coupled Cluster | CCSD=FULL | -0.028156 | -0.107196 | -0.014519 | -0.098339 | |||||||||||
CCSD(T)=FULL | -0.028495 | -0.071769 | -0.014758 | |||||||||||||
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 |