Title: | /Functional_Effect/Anionic_Model/M=_Mn(III_II) ZnW11Mn-III-(H2O)O39_7- |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304645 |
Program: | AMS 2021.106 |
Author: | Thompson, Jake |
Formula: | H2MnO40W11Zn |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | -7 |
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: | 1725.03735431 | |
COSMO surface volume: | 4555.92701729 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -377.409088 | eV |
Kinetic Energy | 335.619423 | eV |
Coulomb (Steric+OrbInt) Energy | 44.101109 | eV |
XC Energy | -412.448276 | eV |
Solvation | -59.900725 | eV |
Dispersion Energy | 0.000000 | eV |
Total Bonding Energy | -470.037549 | eV |
Sum-of-Fragments: | 0.00000000062309 |
Orthogonalized Fragments: | 0.00044193908896 |
SCF: | 0.00013911400998 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
1569.68589617 | -327.81749414 | 1778.00530444 | 1886.29088434 | 1043.11601979 | -3455.97678051 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000000 | 6.03980384 |
Factor | |
---|---|
Cpu | 320374.53308000 |
System | 555.68193200 |
Elapsed | 322817.84902000 |