Title: | /Molybdenum/Mo8O26_2H Mo8O26_2H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28737 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | H2Mo8O26 |
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 | -212.0427 | eV |
Kinetic Energy | -113.0155 | eV |
Coulomb (Steric+OrbInt) Energy | 241.3353 | eV |
XC Energy | -195.3214 | eV |
Solvation | -5.3963 | eV |
Total Bonding Energy | -284.4406 | eV |
Sum-of-Fragments: | 0.00000000028495 |
Orthogonalized Fragments: | 0.00023315443558 |
SCF: | 0.00010114129771 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
198.86538448 | -286.93718977 | -217.03154428 | -226.66532007 | -423.58563810 | 27.79993559 |
Zero-point | 2.735757 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 47.128 | 38.477 | 158.941 | 244.546 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 90.343 | 92.121 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 144.866 | 150.828 | |
G (kJ.mol-1 // kcal.mol-1) | -27361.5 // -6539.6 |