III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CBrCl3 (Methane, bromotrichloro-)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000650 | -0.018361 | -0.048064 | -0.020486 | -0.063308 | -0.063307 | -0.066162 | -0.561157 | -0.561157 | -0.156160 | -0.028947 | -0.162109 | -0.035454 |
MP3=FULL | -0.058558 | -0.090179 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.059779 | -0.026142 | -0.155095 | -0.032458 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ |