III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For H3PO4 (Phosphoric 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002519 | -0.014219 | -0.021603 | -0.009084 | -0.025828 | -0.026319 | -0.028195 | -0.199208 | -0.199577 | -0.059903 | -0.100049 | -0.018293 | -0.099980 | -0.024112 |
MP3=FULL | -0.024711 | -0.052988 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.024981 | -0.102127 | -0.017233 | -0.057110 | ||||||||||
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 |