III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C6H12 ((E)-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 | -0.028706 | -0.111580 | -0.018089 | -0.113564 | |||||||||||
MP4=FULL | -0.009576 | -0.028544 | -0.118484 | -0.014841 | ||||||||||||
B2PLYP=FULL | -0.000847 | -0.002988 | -0.002988 | -0.002413 | -0.008495 | -0.009101 | -0.009230 | -0.031957 | -0.032462 | -0.014677 | -0.029339 | -0.004692 | -0.027801 | -0.005390 | -0.032853 | |
Coupled Cluster | CCSD=FULL | -0.028148 | -0.107127 | -0.014531 | ||||||||||||
CCSD(T)=FULL | -0.028484 | -0.071640 | -0.014753 | |||||||||||||
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 |