III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For BO2- (Boron dioxide 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 | -0.000613 | -0.004905 | -0.004905 | -0.003399 | -0.010856 | -0.010856 | -0.011664 | -0.055093 | -0.055093 | -0.026277 | -0.006235 | -0.038775 | -0.085049 | -0.007643 | -0.045284 | -0.086408 |
MP3=FULL | -0.010561 | -0.048791 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.010638 | -0.005791 | -0.039525 | -0.088650 | -0.007237 | -0.046622 | ||||||||||
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 |