III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For BN+ (boron 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-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000648 | -0.002835 | -0.002835 | -0.002256 | -0.007391 | -0.007391 | -0.007705 | -0.034916 | -0.034916 | -0.012516 | -0.003285 | -0.022012 | -0.050698 | -0.051448 | -0.022012 |
MP3=FULL | -0.007298 | -0.009022 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.007188 | -0.053283 | -0.054067 | ||||||||||||
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-pVQZ | cc-pV(T+d)Z |