Title: | /Tungsten/W6O22_2H W6O22_2H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28687 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | H2O22W6 |
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: | -6 |
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 | -200.2136 | eV |
Kinetic Energy | 235.3588 | eV |
Coulomb (Steric+OrbInt) Energy | -10.6408 | eV |
XC Energy | -239.3916 | eV |
Solvation | -51.0592 | eV |
Total Bonding Energy | -265.9463 | eV |
Sum-of-Fragments: | 0.00000000035129 |
Orthogonalized Fragments: | 0.00028883059494 |
SCF: | 0.00022697202088 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
168.50857971 | -7.73922852 | 31.40047359 | 221.60971201 | -96.58765629 | -390.11829172 |
Zero-point | 2.460238 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 47.705 | 38.405 | 126.972 | 213.081 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 76.672 | 78.449 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 116.105 | 122.067 | |
G (kJ.mol-1 // kcal.mol-1) | -25595 // -6117.4 |
Factor | |
---|---|
Cpu | 7368.54 |
System | 641.32 |
Elapsed | 8308.09 |