Title: | fragsNb |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1994 |
Program: | ADF 2016 |
Author: | Serapian, Stefano |
Formula: | Cs 1 Nb 6 O 19 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Charge: |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.93000 | Å |
Dielectric Constant (EPSL) | 78.39000 | |
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 | -23.7383 | eV |
Kinetic Energy | 22.3030 | eV |
Coulomb (Steric+OrbInt) Energy | -7.6304 | eV |
XC Energy | -12.6828 | eV |
Solvation | -74.5619 | eV |
Total Bonding Energy | -96.3104 | eV |
Sum-of-Fragments: | 0.00001986658427 |
Orthogonalized Fragments: | 0.00002015334463 |
SCF: | 0.00002040903384 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
3.00043636 | -30.63954837 | -28.28816546 | 0.63277352 | 27.22166644 | -3.63320988 |