GENERAL INFO
| Title: | Complex_5_HS_s12h |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1154 |
| Program: | ADF 2013 |
| Author: | Vlahovic, Filip |
| Formula: | C 18 H 34 F 12 Fe 1 N 4 O 14 Sc 1 S 4 |
| Calculation type: | Geometry optimization Quild (Solvation) |
| Method(s): | DFT ( S12h == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 6 |
| Spin polarization: | 5 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 37.50000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-10 | |
| Geometry-dependent empirical factor | 0.00000 |
