Title: | /Molybdenum/Mo8O26_0H Mo8O26_0H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28739 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | Mo8O26 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: | -4 |
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 | -203.5978 | eV |
Kinetic Energy | -119.3900 | eV |
Coulomb (Steric+OrbInt) Energy | 260.2876 | eV |
XC Energy | -202.2047 | eV |
Solvation | -21.2727 | eV |
Total Bonding Energy | -286.1777 | eV |
Sum-of-Fragments: | 0.00000000028429 |
Orthogonalized Fragments: | 0.00022158122310 |
SCF: | 0.00009597701814 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
412.20782326 | -566.60925216 | -393.74691949 | -434.64708713 | -841.81947020 | 22.43926387 |
Zero-point | 2.172544 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 47.123 | 38.446 | 157.826 | 243.395 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 76.840 | 78.618 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 141.603 | 147.565 | |
G (kJ.mol-1 // kcal.mol-1) | -27584.2 // -6592.8 |