Title: | /Tungsten/W6O22_1H W6O22_1H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28686 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | HO22W6 |
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: | -7 |
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 | -194.9364 | eV |
Kinetic Energy | 232.9270 | eV |
Coulomb (Steric+OrbInt) Energy | 8.7823 | eV |
XC Energy | -242.1162 | eV |
Solvation | -69.6293 | eV |
Total Bonding Energy | -264.9726 | eV |
Sum-of-Fragments: | 0.00000000035084 |
Orthogonalized Fragments: | 0.00028754015767 |
SCF: | 0.00022176246652 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
199.08255300 | -9.91122513 | 29.33330242 | 246.72301999 | -100.05134721 | -445.80557299 |
Zero-point | 2.164184 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 47.703 | 38.422 | 122.878 | 209.003 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 69.273 | 71.051 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 113.187 | 119.149 | |
G (kJ.mol-1 // kcal.mol-1) | -25526.9 // -6101.1 |
Factor | |
---|---|
Cpu | 6191.85 |
System | 580.04 |
Elapsed | 7020.46 |