III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For AsO2 (Aresenic dioxide)
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 | -0.000620 | -0.007950 | -0.014789 | -0.016528 | -0.042291 | -0.042292 | -0.044589 | -0.418940 | -0.418940 | -0.127671 | -0.134889 | -0.014719 | -0.080178 | -0.018626 | -0.091038 |
MP3=FULL | -0.040075 | -0.085002 | ||||||||||||||
MP4=FULL | -0.007436 | -0.042249 | -0.403183 | -0.013848 | -0.078058 | -0.017680 | -0.088481 | |||||||||
Coupled Cluster | CCSD=FULL | -0.040527 | -0.122259 | -0.013161 | -0.073558 | -0.016781 | -0.083677 | |||||||||
CCSD(T)=FULL | -0.041894 | -0.124960 | -0.013749 | -0.075778 | -0.017494 | -0.085906 | ||||||||||
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 |