Title: | Nb24O72_10H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/30288 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | H10Nb24O72 |
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: | -14 |
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 | -589.1386 | eV |
Kinetic Energy | 845.2273 | eV |
Coulomb (Steric+OrbInt) Energy | -285.6133 | eV |
XC Energy | -726.3956 | eV |
Solvation | -168.2477 | eV |
Total Bonding Energy | -924.1678 | eV |
Sum-of-Fragments: | 0.00000000131529 |
Orthogonalized Fragments: | 0.00084840952352 |
SCF: | 0.00032822991360 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-333.73889933 | -94.89190027 | -157.68214630 | -705.98438141 | 580.73660312 | 1039.72328074 |
Zero-point | 9.120855 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 50.222 | 45.918 | 463.318 | 559.458 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 284.107 | 285.884 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 436.525 | 442.487 | |
G (kJ.mol-1 // kcal.mol-1) | -88667.9 // -21192.1 |
Factor | |
---|---|
Cpu | 153248.63 |
System | 4251.13 |
Elapsed | 160009.91 |