Title: | /Tungsten/W5O17_1H W5O17_1H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28668 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | HO17W5 |
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: | -3 |
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 | -159.0399 | eV |
Kinetic Energy | 183.5142 | eV |
Coulomb (Steric+OrbInt) Energy | -40.4030 | eV |
XC Energy | -173.1808 | eV |
Solvation | -13.4522 | eV |
Total Bonding Energy | -202.5618 | eV |
Sum-of-Fragments: | 0.00000000027722 |
Orthogonalized Fragments: | 0.00024502450563 |
SCF: | 0.00021364276977 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
198.69670374 | -14.75012968 | -10.13384705 | -37.57185883 | -279.00596303 | -161.12484492 |
Zero-point | 1.759015 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 47.107 | 37.398 | 92.798 | 177.303 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 54.973 | 56.750 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 83.454 | 89.416 | |
G (kJ.mol-1 // kcal.mol-1) | -19525.5 // -4666.7 |
Factor | |
---|---|
Cpu | 3747.87 |
System | 381.21 |
Elapsed | 4273.76 |