Title: | /Keggin/Mo/X=P/Qmodel3_MDC_TZP Qmodel3_MDC_TZP |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59753 |
Program: | ADF 2019 |
Author: | Segado, Mireia |
Formula: | Mo12O40P |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Charge: | -3 |
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 | -362.9330 | eV |
Kinetic Energy | 490.8759 | eV |
Coulomb (Steric+OrbInt) Energy | -215.0257 | eV |
XC Energy | -344.9389 | eV |
Solvation | -10.7278 | eV |
Total Bonding Energy | -442.7495 | eV |
Sum-of-Fragments: | 0.00000000094300 |
Orthogonalized Fragments: | 0.00052635101955 |
SCF: | 0.00019274247299 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-0.03437789 | -0.04295079 | 0.01485933 | -0.08433315 | 0.14753469 | 0.11871104 |