III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For NF3- (Nitrogen 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) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000184 | -0.007245 | -0.007245 | -0.013662 | -0.009224 | -0.009225 | -0.010851 | -0.074569 | -0.074570 | -0.021932 | -0.008788 | -0.050048 | -0.121296 | -0.009247 | -0.055443 | -0.122708 |
MP3=FULL | -0.008423 | -0.091797 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | 5.609733 | -0.011680 | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |