III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For HOClO (Chlorous acid)
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 | -0.001748 | -0.008044 | -0.015656 | -0.004890 | -0.015873 | -0.016010 | -0.017184 | -0.086916 | -0.087036 | -0.036530 | -0.010695 | -0.059905 | -0.123234 | -0.012792 | -0.065716 | -0.125327 |
MP3=FULL | -0.014588 | -0.034228 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.014567 | -0.009523 | -0.058569 | -0.011542 | -0.062984 | |||||||||||
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 |