Title: | /Functional_Effect/Anionic_Model/M=_Mn(III_II) GeW11Mn-II-(H2O)O39_6- |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304642 |
Program: | AMS 2021.106 |
Author: | Thompson, Jake |
Formula: | H2GeMnO40W11 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | -6 |
Multiplicity: | 6 |
Spin polarization: | 5 |
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: | 1741.79430293 | |
COSMO surface volume: | 4620.87149590 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -378.150890 | eV |
Kinetic Energy | 348.049115 | eV |
Coulomb (Steric+OrbInt) Energy | 15.074529 | eV |
XC Energy | -409.975289 | eV |
Solvation | -44.236918 | eV |
Dispersion Energy | 0.000000 | eV |
Total Bonding Energy | -469.239447 | eV |
Sum-of-Fragments: | 0.00000000061704 |
Orthogonalized Fragments: | 0.00048251725295 |
SCF: | 0.00016316339519 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
1349.24556521 | -284.02521623 | 1551.28438776 | 1617.43045854 | 885.89825027 | -2966.67602375 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000000 | 8.75879596 |
Factor | |
---|---|
Cpu | 61790.24697800 |
System | 224.14543600 |
Elapsed | 62497.90923905 |