III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C4H6N+ (pyrrole, alpha-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 | -0.002063 | -0.008525 | -0.008525 | -0.006606 | -0.023074 | -0.024090 | -0.024660 | -0.093543 | -0.094464 | -0.042043 | -0.085488 | -0.012618 | -0.077724 | -0.014695 | -0.092064 |
MP3=FULL | -0.022673 | -0.024282 | -0.089325 | -0.011871 | -0.079949 | |||||||||||
MP4=FULL | -0.008176 | -0.022763 | -0.098485 | -0.011861 | -0.080382 | -0.013924 | -0.095921 | |||||||||
B2PLYP=FULL | -0.000625 | -0.002549 | -0.002549 | -0.001971 | -0.006821 | -0.007114 | -0.007281 | -0.026748 | -0.027025 | -0.012231 | -0.024470 | -0.003758 | -0.022547 | -0.004372 | -0.026602 | |
Coupled Cluster | CCSD=FULL | -0.022431 | -0.042099 | -0.089206 | -0.011607 | -0.079561 | -0.017324 | |||||||||
CCSD(T)=FULL | 0.007189 | -0.089788 | -0.011788 | -0.037971 | 0.021637 | |||||||||||
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 |