Title: | /Molybdenum/Mo2O7_1H Mo2O7_1H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28778 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | HMo2O7 |
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: | -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 | -49.0769 | eV |
Kinetic Energy | -12.7750 | eV |
Coulomb (Steric+OrbInt) Energy | 41.0580 | eV |
XC Energy | -54.9714 | eV |
Solvation | -2.6288 | eV |
Total Bonding Energy | -78.3941 | eV |
Sum-of-Fragments: | 0.00000000007585 |
Orthogonalized Fragments: | 0.00006424415087 |
SCF: | 0.00002418919761 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
84.62030471 | 16.50980960 | 13.96741785 | -107.46793268 | -89.19947432 | 22.84762797 |
Zero-point | 0.803042 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 43.079 | 31.520 | 40.661 | 115.260 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 24.593 | 26.371 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 32.263 | 38.225 | |
G (kJ.mol-1 // kcal.mol-1) | -7594.8 // -1815.2 |