III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C6H12 (hex-1-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 | -0.002782 | -0.009973 | -0.009973 | -0.008078 | -0.028708 | -0.030821 | -0.031259 | -0.111551 | -0.113205 | -0.050504 | -0.102295 | -0.015661 | -0.095563 | -0.018054 | -0.113373 |
MP3=FULL | -0.028424 | -0.030981 | -0.107221 | -0.014809 | -0.098626 | |||||||||||
MP4=FULL | -0.009577 | -0.028551 | -0.118418 | -0.014805 | -0.098663 | -0.015668 | ||||||||||
B2PLYP=FULL | -0.000843 | -0.002988 | -0.002988 | -0.002415 | -0.008495 | -0.009101 | -0.009231 | -0.031948 | -0.032443 | -0.014687 | -0.029336 | -0.004673 | -0.027729 | -0.005382 | -0.032793 | |
Coupled Cluster | CCSD=FULL | -0.028155 | -0.107122 | -0.014472 | -0.098261 | -0.016811 | ||||||||||
CCSD(T)=FULL | -0.028499 | -0.143053 | 0.016514 | -0.144053 | ||||||||||||
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 |