III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For F3- (trifluoride anion)
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 | -0.000068 | -0.005556 | -0.005556 | -0.003097 | -0.005934 | -0.005934 | -0.007115 | -0.055971 | -0.055971 | -0.014035 | -0.050715 | -0.006221 | -0.037058 | -0.006767 | -0.040304 |
MP3=FULL | -0.005216 | -0.074845 | ||||||||||||||
MP4=FULL | -0.005044 | -0.005329 | -0.056349 | -0.005600 | -0.036509 | -0.005895 | -0.037739 | |||||||||
Coupled Cluster | CCSD=FULL | -0.005203 | -0.051296 | -0.005499 | -0.036055 | -0.006019 | -0.039493 | |||||||||
CCSD(T)=FULL | -0.005280 | -0.051550 | -0.005573 | -0.036454 | -0.006095 | -0.039730 | ||||||||||
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 |