Title: | /Tungsten/W04O15_2H W04O15_2H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28672 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | H2O15W4 |
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: | -4 |
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 | -130.7119 | eV |
Kinetic Energy | 162.6941 | eV |
Coulomb (Steric+OrbInt) Energy | -26.4841 | eV |
XC Energy | -161.5501 | eV |
Solvation | -25.6949 | eV |
Total Bonding Energy | -181.7469 | eV |
Sum-of-Fragments: | 0.00000000023717 |
Orthogonalized Fragments: | 0.00019602717217 |
SCF: | 0.00017281224079 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-1083.72479880 | -2591.83507189 | -683.52846373 | -553.69747627 | -647.42876216 | 1637.42227508 |
Zero-point | 1.800254 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 46.515 | 36.434 | 92.628 | 175.576 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 55.423 | 57.201 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 78.335 | 84.297 | |
G (kJ.mol-1 // kcal.mol-1) | -17513.1 // -4185.7 |
Factor | |
---|---|
Cpu | 3696.31 |
System | 517.34 |
Elapsed | 4427.12 |