III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C4H2N2 (Fumaronitrile)
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 | -0.002063 | -0.010001 | -0.010001 | -0.007583 | -0.026682 | -0.027029 | -0.027865 | -0.112043 | -0.112344 | -0.049631 | -0.102062 | -0.013985 | -0.087982 | -0.016363 | -0.104205 |
MP3=FULL | -0.026234 | -0.027443 | -0.106536 | -0.013112 | -0.090578 | |||||||||||
MP4=FULL | -0.009547 | -0.026249 | -0.116970 | -0.013066 | -0.090811 | -0.015430 | -0.108333 | |||||||||
B2PLYP=FULL | -0.000627 | -0.002989 | -0.002989 | -0.002264 | -0.007921 | -0.008021 | -0.008269 | -0.032046 | -0.032137 | -0.014539 | -0.029204 | -0.004183 | -0.025657 | -0.004891 | -0.030267 | |
Coupled Cluster | CCSD=FULL | -0.025877 | -0.106323 | -0.012775 | -0.089926 | -0.015101 | -0.107520 | |||||||||
CCSD(T)=FULL | -0.026206 | -0.107041 | -0.012995 | -0.090755 | -0.015349 | -0.108333 | ||||||||||
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 |