III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH2ClCH2Cl (Ethane, 1,2-dichloro-)
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 | -0.001026 | -0.012084 | -0.027053 | -0.008103 | -0.029620 | -0.030366 | -0.031650 | -0.135342 | -0.136060 | -0.058152 | -0.088724 | -0.017432 | -0.099284 | -0.020847 | -0.111413 |
MP3=FULL | -0.027689 | -0.029669 | -0.088104 | -0.015488 | -0.096378 | |||||||||||
MP4=FULL | -0.011303 | -0.028128 | -0.137539 | -0.015855 | -0.098259 | -0.019250 | ||||||||||
B2PLYP=FULL | -0.000312 | -0.003662 | -0.008133 | -0.002450 | -0.008843 | -0.009057 | -0.009443 | -0.038953 | -0.039152 | -0.017184 | -0.025816 | -0.005256 | -0.029277 | -0.006274 | -0.032718 | |
Coupled Cluster | CCSD=FULL | -0.027470 | -0.088016 | -0.015312 | -0.096159 | -0.018557 | ||||||||||
CCSD(T)=FULL | -0.028023 | -0.089163 | -0.015757 | -0.097888 | -0.019093 | |||||||||||
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 |