Title: | /Explicit_Counterions Hole-A-K5_PW11Mn(H2O)O39 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304599 |
Program: | AMS 2021.106 |
Author: | Thompson, Jake |
Formula: | H2K5MnO40PW11 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
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: | 2142.67689184 | |
COSMO surface volume: | 6446.26012843 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -409.652373 | eV |
Kinetic Energy | 327.224977 | eV |
Coulomb (Steric+OrbInt) Energy | 16.122992 | eV |
XC Energy | -394.866185 | eV |
Solvation | -3.711771 | eV |
Dispersion Energy | 0.000000 | eV |
Total Bonding Energy | -464.882371 | eV |
Sum-of-Fragments: | 0.00000000061670 |
Orthogonalized Fragments: | 0.00057061444984 |
SCF: | 0.00018088880659 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-13.81603013 | 6.25722547 | -12.68508914 | -131.86419585 | 42.41174293 | 145.68022598 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000000 | 8.76067576 |
Factor | |
---|---|
Cpu | 42769.24756900 |
System | 225.59714900 |
Elapsed | 43649.31668305 |