III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C5H10O (2-methylbutyraldehyde)
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 | -0.002398 | -0.010172 | -0.010172 | -0.007842 | -0.026797 | -0.028567 | -0.029227 | -0.111866 | -0.113279 | -0.051388 | -0.102518 | -0.015309 | -0.093014 | -0.017931 | -0.110258 |
MP3=FULL | -0.026356 | -0.028793 | -0.107027 | -0.014408 | -0.095555 | |||||||||||
MP4=FULL | -0.009725 | -0.026486 | -0.014386 | -0.094620 | -0.011494 | |||||||||||
B2PLYP=FULL | -0.000725 | -0.003033 | -0.003033 | -0.002336 | -0.007914 | -0.008421 | -0.008615 | -0.031945 | -0.032368 | -0.014892 | -0.029320 | -0.004547 | -0.026935 | -0.005321 | -0.031823 | |
Coupled Cluster | CCSD=FULL | -0.026109 | -0.106897 | -0.014093 | -0.095101 | -0.016597 | ||||||||||
CCSD(T)=FULL | -0.026416 | -0.103277 | -0.005365 | -0.017011 | ||||||||||||
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 |