Title: | /Anionic_Model _PW11Mn(H2O)O39_5- |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304606 |
Program: | AMS 2021.103 |
Author: | Thompson, Jake |
Formula: | H2MnO40PW11 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | -5 |
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: | 1743.80271969 | |
COSMO surface volume: | 4627.42972983 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -390.360587 | eV |
Kinetic Energy | 354.408481 | eV |
Coulomb (Steric+OrbInt) Energy | 5.230831 | eV |
XC Energy | -408.636534 | eV |
Solvation | -30.810351 | eV |
Dispersion Energy | 0.000000 | eV |
Total Bonding Energy | -470.168149 | eV |
Sum-of-Fragments: | 0.00000000061673 |
Orthogonalized Fragments: | 0.00054583697866 |
SCF: | 0.00018072514919 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
1102.51189001 | -223.24309470 | 1279.28683603 | 1322.18206155 | 711.27912773 | -2424.69395156 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000000 | 8.76078347 |
Factor | |
---|---|
Cpu | 114294.36845300 |
System | 356.04201200 |
Elapsed | 115333.96732688 |