Title: | /Keggin/W/X=Al/Qmodel3_MDC_TZP Qmodel3_MDC_TZP |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59733 |
Program: | ADF 2019 |
Author: | Segado, Mireia |
Formula: | AlO40W12 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Charge: | -5 |
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 | -413.0442 | eV |
Kinetic Energy | 424.7054 | eV |
Coulomb (Steric+OrbInt) Energy | -46.4160 | eV |
XC Energy | -407.0674 | eV |
Solvation | -29.7363 | eV |
Total Bonding Energy | -471.5584 | eV |
Sum-of-Fragments: | 0.00000000066305 |
Orthogonalized Fragments: | 0.00050803435006 |
SCF: | 0.00030936520374 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.02545916 | -0.07974221 | 0.00000000 | -0.08236487 | -0.00000000 | 0.05690571 |