Title: | /Tungsten/W12O42_2H W12O42_2H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28689 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | H2O42W12 |
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: | -10 |
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 | -393.4830 | eV |
Kinetic Energy | 442.1748 | eV |
Coulomb (Steric+OrbInt) Energy | 12.5635 | eV |
XC Energy | -448.3687 | eV |
Solvation | -115.7301 | eV |
Total Bonding Energy | -502.8435 | eV |
Sum-of-Fragments: | 0.00000000068168 |
Orthogonalized Fragments: | 0.00049621086616 |
SCF: | 0.00037900493650 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-1310.69466776 | -11136.87088290 | -5877.17717333 | -3950.30362403 | -6521.13664274 | 5260.99829178 |
Zero-point | 4.304113 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 49.736 | 42.220 | 254.133 | 346.089 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 139.684 | 141.462 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 231.606 | 237.568 | |
G (kJ.mol-1 // kcal.mol-1) | -48354.4 // -11557 |
Factor | |
---|---|
Cpu | 43915.11 |
System | 1695.34 |
Elapsed | 46583.46 |