III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For H2SO3 (Sulfurous acid)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001156 | -0.011073 | -0.019071 | -0.006788 | -0.020811 | -0.021106 | -0.022626 | -0.176897 | -0.177128 | -0.048480 | -0.081080 | -0.014356 | -0.076829 | -0.018006 | -0.086253 |
MP3=FULL | -0.019632 | -0.021450 | -0.081651 | -0.013259 | -0.075801 | |||||||||||
MP4=FULL | -0.010225 | -0.019696 | -0.177682 | -0.013229 | -0.076466 | -0.016812 | ||||||||||
B2PLYP=FULL | -0.000354 | -0.003309 | -0.005727 | -0.002022 | -0.006185 | -0.006271 | -0.006721 | -0.050607 | -0.050675 | -0.014290 | -0.023263 | -0.004268 | -0.022475 | -0.005355 | -0.025167 | |
Coupled Cluster | CCSD=FULL | -0.019341 | -0.046870 | -0.081301 | -0.012967 | -0.075253 | -0.016565 | |||||||||
CCSD(T)=FULL | -0.019677 | -0.082095 | -0.013227 | -0.076366 | -0.016841 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |