Title: | /Wells_Dawson/W/X=Si/Qmodel3_MDC_TZP Qmodel3_MDC_TZP |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59709 |
Program: | ADF 2019 |
Author: | Segado, Mireia |
Formula: | O62Si2W18 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Charge: | -8 |
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 | -640.1578 | eV |
Kinetic Energy | 54286.8772 | eV |
Coulomb (Steric+OrbInt) Energy | -79804.8464 | eV |
XC Energy | -17.7710 | eV |
Solvation | -74.5976 | eV |
Total Bonding Energy | -26250.4956 | eV |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-38.35320050 | -70.04656057 | -24.15888078 | 46.73156568 | -2.39075801 | -8.37836519 |