III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C4H6N+ (pyrrole, beta-protonated)
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 | -0.002066 | -0.008545 | -0.008545 | -0.006623 | -0.023110 | -0.024127 | -0.024707 | -0.093599 | -0.094533 | -0.042129 | -0.085531 | -0.012642 | -0.077544 | -0.014743 | -0.092017 |
MP3=FULL | -0.022703 | -0.024323 | -0.089362 | -0.011886 | -0.079734 | |||||||||||
MP4=FULL | -0.008187 | -0.022795 | -0.098539 | -0.011866 | -0.013962 | |||||||||||
B2PLYP=FULL | -0.000626 | -0.002555 | -0.002555 | -0.001976 | -0.006833 | -0.007125 | -0.007296 | -0.026764 | -0.027044 | -0.012256 | -0.024484 | -0.003765 | -0.022501 | -0.004387 | -0.026600 | |
Quadratic configuration interaction | QCISD(TQ)=FULL | -0.022571 | ||||||||||||||
Coupled Cluster | CCSD=FULL | -0.022452 | -0.042160 | -0.089234 | -0.011616 | -0.079334 | -0.013670 | -0.094937 | ||||||||
CCSD(T)=FULL | -0.022736 | -0.089827 | -0.011802 | -0.063827 | -0.013875 | -0.074986 | ||||||||||
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 |