Title: | /OO_O/2_oxyls/3iso 3iso |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/20552 |
Program: | ADF 2016 |
Author: | Petrus, Enric |
Formula: | Nb14O44 |
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: |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.93000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
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 | -329.8922 | eV |
Kinetic Energy | 504.4832 | eV |
Coulomb (Steric+OrbInt) Energy | -48.6290 | eV |
XC Energy | -455.9378 | eV |
Solvation | -217.1459 | eV |
Total Bonding Energy | -547.1218 | eV |
Sum-of-Fragments: | 0.00000000078784 |
Orthogonalized Fragments: | 0.00043976705255 |
SCF: | 0.00015942528211 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
550.50421683 | -102.88726151 | 549.77308103 | 678.67061881 | 163.38548988 | -1229.17483564 |
Zero-point | 3.693091 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 48.654 | 42.152 | 258.756 | 349.562 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 127.319 | 129.096 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 249.743 | 255.705 | |
G (kJ.mol-1 // kcal.mol-1) | -52682.7 // -12591.5 |