Title: | /Tungsten/W4O13_2H W4O13_2H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28699 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | H2O13W4 |
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: | 0 |
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 | -130.1801 | eV |
Kinetic Energy | 134.0198 | eV |
Coulomb (Steric+OrbInt) Energy | -32.0675 | eV |
XC Energy | -120.6569 | eV |
Solvation | -1.9981 | eV |
Total Bonding Energy | -150.8828 | eV |
Sum-of-Fragments: | 0.00000000021513 |
Orthogonalized Fragments: | 0.00015484136238 |
SCF: | 0.00015749403139 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
11.21416181 | 10.07919654 | 15.96667564 | -47.89085178 | -51.12572017 | 36.67668998 |
Zero-point | 1.648440 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 46.415 | 36.414 | 76.658 | 159.487 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 49.939 | 51.716 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 66.006 | 71.968 | |
G (kJ.mol-1 // kcal.mol-1) | -14538.1 // -3474.7 |
Factor | |
---|---|
Cpu | 4184.78 |
System | 425.89 |
Elapsed | 4801.34 |