III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH2ClCHCHCH3 (2-Butene, 1-chloro-)
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 | -0.001877 | -0.011020 | -0.018500 | -0.008065 | -0.029166 | -0.030419 | -0.031337 | -0.123439 | -0.124485 | -0.052803 | -0.095386 | -0.016418 | -0.096941 | -0.019255 | -0.111571 |
MP3=FULL | -0.028050 | -0.030198 | -0.097527 | -0.015023 | -0.097040 | |||||||||||
MP4=FULL | -0.010432 | -0.028337 | -0.127779 | -0.015194 | -0.089908 | -0.018014 | -0.114569 | |||||||||
B2PLYP=FULL | -0.000570 | -0.003324 | -0.005558 | -0.002426 | -0.008675 | -0.009035 | -0.009308 | -0.035449 | -0.035760 | -0.015521 | -0.027541 | -0.004929 | -0.028383 | -0.005774 | -0.032526 | |
Coupled Cluster | CCSD=FULL | -0.027802 | -0.050538 | -0.097435 | -0.014769 | -0.096732 | -0.017492 | |||||||||
CCSD(T)=FULL | -0.028252 | -0.098365 | -0.015104 | -0.100765 | 0.011397 | -0.070907 | ||||||||||
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 |