III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For MgSO4 (Magnesium Sulfate)
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 | -0.018990 | -0.017069 | -0.028025 | -0.011175 | -0.032452 | -0.032452 | -0.036196 | -0.323034 | -0.323034 | -0.069144 | -0.171221 | -0.021411 | -0.112587 | -0.028169 | -0.128727 |
MP3=FULL | -0.031147 | -0.034941 | -0.172811 | -0.020052 | -0.111959 | |||||||||||
MP4=FULL | -0.016136 | -0.031551 | -0.325575 | -0.020232 | -0.113770 | -0.026931 | ||||||||||
B2PLYP=FULL | -0.006356 | -0.005260 | -0.008638 | -0.003443 | -0.009861 | -0.009861 | -0.011029 | -0.094118 | -0.094118 | -0.020705 | -0.050465 | -0.006508 | -0.033498 | -0.008595 | -0.038200 | |
Coupled Cluster | CCSD=FULL | -0.030981 | -0.067965 | -0.173467 | -0.019827 | -0.111831 | -0.026527 | -0.128825 | ||||||||
CCSD(T)=FULL | -0.031603 | -0.175419 | -0.020282 | -0.113782 | -0.027033 | |||||||||||
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 |