Title: | /Tungsten/W6O20_0H W6O20_0H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28667 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | O20W6 |
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 |
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 | -187.0349 | eV |
Kinetic Energy | 216.9592 | eV |
Coulomb (Steric+OrbInt) Energy | -40.7433 | eV |
XC Energy | -204.5988 | eV |
Solvation | -22.0490 | eV |
Total Bonding Energy | -237.4669 | eV |
Sum-of-Fragments: | 0.00000000032810 |
Orthogonalized Fragments: | 0.00024475009123 |
SCF: | 0.00022377049004 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
456.34253786 | -584.79246845 | -992.60414739 | 300.91623173 | -1044.08504079 | -757.25876959 |
Zero-point | 1.750789 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 47.634 | 38.742 | 120.728 | 207.104 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 58.093 | 59.870 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 99.535 | 105.497 | |
G (kJ.mol-1 // kcal.mol-1) | -22917.4 // -5477.4 |
Factor | |
---|---|
Cpu | 5566.86 |
System | 489.17 |
Elapsed | 6248.12 |