III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C5H8O2 (Acetylacetone)
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 | -0.002425 | -0.011973 | -0.011973 | -0.008870 | -0.029775 | -0.031253 | -0.032240 | -0.130821 | -0.131967 | -0.059244 | -0.119520 | -0.017273 | -0.104902 | -0.020503 | -0.124442 |
MP3=FULL | -0.029125 | -0.031597 | -0.124420 | -0.016186 | -0.107339 | |||||||||||
B2PLYP=FULL | -0.000733 | -0.003560 | -0.003560 | -0.002637 | -0.009207 | -0.037289 | -0.017139 | -0.034115 | -0.005119 | -0.030357 | -0.006068 | -0.035881 | ||||
Coupled Cluster | CCSD=FULL | -0.028835 | -0.058149 | -0.124236 | -0.015835 | -0.106724 | -0.018982 | |||||||||
CCSD(T)=FULL | 0.009227 | -0.170802 | -0.054238 | -0.107154 | -0.017909 | |||||||||||
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 |