Title: | /Keggin/W/X=Si/Qmodel3_MDC_TZP Qmodel3_MDC_TZP |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59725 |
Program: | ADF 2019 |
Author: | Segado, Mireia |
Formula: | O40SiW12 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Charge: | -4 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.40000 | Å |
Dielectric Constant (EPSL) | 78.40000 | |
COSMO equation is solved iteratively- | conjugate-gradient | |
Maximun of Iterations for Charges (NCIX) | 1000 | |
Criterion for Charge convergence (CCNV) | 1.0E-08 | |
Geometry-dependent empirical factor | 0.00000 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -418.3799 | eV |
Kinetic Energy | 421.7169 | eV |
Coulomb (Steric+OrbInt) Energy | -52.1041 | eV |
XC Energy | -401.0427 | eV |
Solvation | -18.9693 | eV |
Total Bonding Energy | -468.7791 | eV |
Sum-of-Fragments: | 0.00000000074730 |
Orthogonalized Fragments: | 0.00054420278903 |
SCF: | 0.00034067466199 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.06083953 | 0.07279049 | -0.00000000 | -0.08163269 | -0.00000000 | 0.02079316 |