Title: | /Molybdenum/Mo9O37_18H Mo9O37_18H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28729 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | H18Mo9O37 |
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 |
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 | -300.0222 | eV |
Kinetic Energy | -76.6640 | eV |
Coulomb (Steric+OrbInt) Energy | 269.7795 | eV |
XC Energy | -317.7940 | eV |
Solvation | -6.1495 | eV |
Total Bonding Energy | -430.8501 | eV |
Sum-of-Fragments: | 0.00000000041084 |
Orthogonalized Fragments: | 0.00031265826939 |
SCF: | 0.00020642072189 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
71.25547104 | 15.35930713 | 37.48260749 | 23.14902370 | 68.43018501 | -94.40449475 |
Zero-point | 8.235371 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 47.773 | 40.448 | 249.634 | 337.854 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 230.897 | 232.675 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 230.987 | 236.948 | |
G (kJ.mol-1 // kcal.mol-1) | -41016.2 // -9803.1 |