III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For Mg(OH)2 (Magnesium dihydroxide)
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.016704 | -0.007344 | -0.009458 | -0.005080 | -0.011718 | -0.012068 | -0.014587 | -0.164732 | -0.165052 | -0.026200 | -0.107494 | -0.008302 | -0.049104 | -0.095369 | -0.011523 | -0.060185 | -0.110733 |
MP3=FULL | -0.010870 | -0.038388 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.011499 | -0.110822 | -0.007949 | -0.050460 | -0.099397 | -0.011289 | -0.062414 | -0.115550 | |||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |