III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH3CHNOH (Acetaldoxime)
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 | -0.001183 | -0.006877 | -0.006877 | -0.004846 | -0.015399 | -0.016257 | -0.015989 | -0.074583 | -0.075266 | -0.031568 | -0.068385 | -0.009636 | -0.058592 | -0.011059 | -0.068221 |
MP3=FULL | -0.014915 | -0.016462 | -0.071003 | -0.008994 | -0.059791 | |||||||||||
MP4=FULL | -0.006502 | -0.014951 | -0.077814 | -0.008950 | -0.059955 | -0.010358 | -0.070325 | |||||||||
B2PLYP=FULL | -0.000356 | -0.002039 | -0.002039 | -0.001435 | -0.004539 | -0.004785 | -0.004982 | -0.021217 | -0.021421 | -0.009152 | -0.019481 | -0.002848 | -0.016957 | -0.003269 | -0.019685 | |
Coupled Cluster | CCSD=FULL | -0.014730 | -0.031527 | -0.070830 | -0.008771 | -0.059120 | -0.010155 | -0.069661 | ||||||||
CCSD(T)=FULL | -0.014904 | -0.071256 | -0.008899 | -0.059867 | -0.010300 | -0.070248 | ||||||||||
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 |