III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For LiN+ (Lithium Nitride cation)
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 | -0.000293 | -0.001769 | -0.001769 | -0.001133 | -0.003121 | -0.003121 | -0.003423 | -0.030563 | -0.030563 | -0.008385 | -0.001836 | -0.022191 | -0.042486 | -0.002252 | -0.023505 | -0.043525 |
MP3=FULL | -0.003007 | -0.004612 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.002967 | -0.001688 | -0.024340 | -0.045867 | -0.002089 | -0.025749 | -0.047038 | |||||||||
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 |