Title: | /Functional_Effect/Anionic_Model/M=_Co(III_II) SiW11Co-III-(H2O)O39_5- |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304632 |
Program: | AMS 2021.106 |
Author: | Thompson, Jake |
Formula: | H2CoO40SiW11 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | -5 |
Multiplicity: | 1 |
Spin polarization: | 0 |
Solvent name: | Water | |
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 | |
COSMO surface area: | 1704.74735292 | |
COSMO surface volume: | 4509.81832256 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -394.984422 | eV |
Kinetic Energy | 338.212374 | eV |
Coulomb (Steric+OrbInt) Energy | 23.260018 | eV |
XC Energy | -404.258342 | eV |
Solvation | -30.771004 | eV |
Dispersion Energy | 0.000000 | eV |
Total Bonding Energy | -468.541372 | eV |
Sum-of-Fragments: | 0.00000000061875 |
Orthogonalized Fragments: | 0.00052728031555 |
SCF: | 0.00016901753341 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
1147.74060718 | -238.80184077 | 1284.76647284 | 1351.64513577 | 765.48303586 | -2499.38574295 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 54396.92090500 |
System | 194.51394900 |
Elapsed | 54967.65372491 |