Title: | /Tungsten/W7O24_0H W7O24_0H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28701 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | O24W7 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | C(2) |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: | -6 |
Multiplicity: | 1 |
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 | -224.9522 | eV |
Kinetic Energy | 255.9795 | eV |
Coulomb (Steric+OrbInt) Energy | -13.9663 | eV |
XC Energy | -254.5253 | eV |
Solvation | -49.3519 | eV |
Total Bonding Energy | -286.8162 | eV |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
245.64942911 | 3.13157731 | 0.00000000 | 143.60064590 | 0.00000000 | -389.25007500 |
Zero-point | 2.114427 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 48.113 | 37.756 | 141.156 | 227.025 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 70.673 | 72.450 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 126.023 | 131.984 | |
G (kJ.mol-1 // kcal.mol-1) | -27651.1 // -6608.8 |
Factor | |
---|---|
Cpu | 6015.76 |
System | 371.34 |
Elapsed | 6575.68 |