III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For KrF2 (Krypton difluoride)
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000068 | -0.006291 | -0.013547 | -0.010617 | -0.025184 | -0.025184 | -0.026750 | -0.398871 | -0.398871 | -0.074098 | -0.097691 | -0.012074 | -0.069711 | -0.142035 | -0.015061 | -0.076851 | -0.145060 |
MP4=FULL | -0.005719 | -0.024125 | -0.379551 | -0.011004 | -0.066784 | -0.013920 | -0.073579 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.023708 | -0.090283 | -0.010593 | -0.064432 | -0.134482 | -0.013448 | -0.071508 | -0.137329 | |||||||||
CCSD(T)=FULL | -0.024019 | -0.091845 | -0.010876 | -0.065937 | -0.136676 | -0.013867 | -0.072885 | -0.139536 | ||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |