Title: | /Functional_Effect/Anionic_Model/M=_Mn(III_II) BW11Mn-III-(H2O)O39_6- |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304640 |
Program: | AMS 2021.106 |
Author: | Thompson, Jake |
Formula: | H2BMnO40W11 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | -6 |
Multiplicity: | 5 |
Spin polarization: | 4 |
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: | 1700.94168699 | |
COSMO surface volume: | 4519.18328670 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -387.253173 | eV |
Kinetic Energy | 346.400450 | eV |
Coulomb (Steric+OrbInt) Energy | 20.278702 | eV |
XC Energy | -410.494308 | eV |
Solvation | -43.955852 | eV |
Dispersion Energy | 0.000000 | eV |
Total Bonding Energy | -475.024176 | eV |
Sum-of-Fragments: | 0.00000000061793 |
Orthogonalized Fragments: | 0.00045575642850 |
SCF: | 0.00015285845650 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
1348.51486720 | -274.99507245 | 1492.19728962 | 1609.70945569 | 891.63042186 | -2958.22432288 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000000 | 6.03372714 |
Factor | |
---|---|
Cpu | 219566.09021400 |
System | 406.20354300 |
Elapsed | 221046.95772505 |