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 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 | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000478 | -0.002819 | -0.002819 | -0.002228 | -0.008213 | -0.008213 | -0.008515 | -0.035794 | -0.035794 | -0.014636 | -0.003683 | -0.024165 | -0.052928 | -0.053679 | -0.024165 | ||
MP3=FULL | -0.008090 | -0.042177 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.007906 | -0.003351 | -0.024011 | -0.055097 | -0.004081 | -0.028966 | -0.055874 | -0.024011 | |||||||||
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 | cc-pV(T+d)Z |