Title: | /Tungsten/W4O13_1H W4O13_1H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28671 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | HO13W4 |
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: | -1 |
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 | -126.2174 | eV |
Kinetic Energy | 137.0646 | eV |
Coulomb (Steric+OrbInt) Energy | -35.2421 | eV |
XC Energy | -124.6613 | eV |
Solvation | -2.9996 | eV |
Total Bonding Energy | -152.0558 | eV |
Sum-of-Fragments: | 0.00000000021493 |
Orthogonalized Fragments: | 0.00017491434541 |
SCF: | 0.00016301140681 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
69.02748927 | -22.55072725 | 8.03207927 | -85.07895743 | -127.66640395 | 16.05146815 |
Zero-point | 1.374537 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 46.412 | 36.422 | 77.349 | 160.184 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 43.156 | 44.933 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 63.242 | 69.204 | |
G (kJ.mol-1 // kcal.mol-1) | -14680.5 // -3508.7 |
Factor | |
---|---|
Cpu | 3410.32 |
System | 372.95 |
Elapsed | 3935.14 |