III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C6H10 (3-Hexyne)
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 | -0.002743 | -0.010059 | -0.010059 | -0.008130 | -0.029136 | -0.030930 | -0.031421 | -0.111724 | -0.113175 | -0.050026 | -0.102143 | -0.015625 | -0.094313 | -0.017913 | -0.111881 |
MP3=FULL | -0.028880 | -0.031190 | -0.107549 | -0.014805 | -0.097401 | |||||||||||
MP4=FULL | -0.009669 | -0.029000 | -0.118413 | -0.014747 | -0.097986 | -0.017028 | ||||||||||
B2PLYP=FULL | -0.000831 | -0.003017 | -0.003017 | -0.002448 | -0.008635 | -0.009149 | -0.009293 | -0.032029 | -0.032450 | -0.014599 | -0.029385 | -0.004672 | -0.027421 | -0.005350 | -0.032407 | |
Coupled Cluster | CCSD=FULL | -0.028603 | -0.050272 | -0.107275 | -0.014447 | -0.096984 | -0.016684 | |||||||||
CCSD(T)=FULL | -0.028940 | -0.107969 | -0.014663 | -0.097825 | -0.016930 | |||||||||||
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 |