Title: | /Tungsten/W6O20_2H W6O20_2H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28666 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | H2O20W6 |
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: | -2 |
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 | -194.8414 | eV |
Kinetic Energy | 213.0119 | eV |
Coulomb (Steric+OrbInt) Energy | -51.5249 | eV |
XC Energy | -196.8518 | eV |
Solvation | -5.7761 | eV |
Total Bonding Energy | -235.9823 | eV |
Sum-of-Fragments: | 0.00000000032867 |
Orthogonalized Fragments: | 0.00025077003615 |
SCF: | 0.00024419200116 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
196.37006876 | -308.19220026 | -500.78528090 | 161.55583170 | -517.38046574 | -357.92590046 |
Zero-point | 2.340437 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 47.639 | 38.660 | 125.351 | 211.650 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 72.613 | 74.391 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 104.865 | 110.827 | |
G (kJ.mol-1 // kcal.mol-1) | -22719.1 // -5430 |
Factor | |
---|---|
Cpu | 7101.32 |
System | 561.05 |
Elapsed | 7902.01 |