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 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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000639 | -0.004815 | -0.004815 | -0.003323 | -0.010693 | -0.010693 | -0.011546 | -0.054665 | -0.054665 | -0.025980 | -0.005991 | -0.038320 | -0.007495 | -0.044967 |
MP3=FULL | -0.010410 | -0.014892 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.010221 | -0.005491 | -0.038278 | -0.006845 | -0.045240 | |||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |