III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH2ClCH2OH (2-Chloroethanol)
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 | -0.001055 | -0.009529 | -0.017006 | -0.006447 | -0.022166 | -0.023037 | -0.023998 | -0.105018 | -0.105772 | -0.044812 | -0.078576 | -0.013575 | -0.079125 | -0.016134 | -0.089925 |
MP3=FULL | -0.020942 | -0.022754 | -0.079493 | -0.012276 | -0.078170 | |||||||||||
MP4=FULL | -0.008943 | -0.021201 | -0.107686 | -0.012445 | -0.079224 | -0.014983 | -0.081490 | |||||||||
B2PLYP=FULL | -0.000318 | -0.002861 | -0.005094 | -0.001932 | -0.006583 | -0.006832 | -0.007117 | -0.030072 | -0.030294 | -0.013138 | -0.022634 | -0.004056 | -0.023140 | -0.004817 | -0.026198 | |
Coupled Cluster | CCSD=FULL | -0.020767 | -0.052317 | -0.079385 | -0.012092 | -0.077885 | -0.014542 | -0.089260 | ||||||||
CCSD(T)=FULL | -0.020366 | -0.104687 | -0.012373 | -0.079003 | -0.014878 | -0.081918 | ||||||||||
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 |