GENERAL INFO
| Title: | COFbpyMn2-A-Mn(CO)3Br_(COFbpyMn2-A) |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/21566 |
| Program: | vasp 5.3.5 |
| Author: | Ortuño, Manuel |
| Formula: | C262H152Br2Mn2N32O6 |
| Calculation type: | Geometry optimization |
| Functional: | PBE |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.05 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 1424.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-05 |
| EDIFFG: | -.3E-01 |
| POTIM: | 0.0500 |
| LVDW: | T |
| VDW VERSION: | D 11 |
ATOM INFO
Atomic coordinates [Å]
Initial geometry
Cell parameters:
| a = 28.20149054075585 |
| b = 28.226053863184205 |
| c = 14.564888445800854 |
| α = 76.77 |
| β = 104.29 |
| γ = 98.28 |
Nuclei charge
| N | 5.000 |
| C | 4.000 |
| H | 1.000 |
| Mn | 7.000 |
| Br | 7.000 |
| C | 4.000 |
| O | 6.000 |
| Mn | 7.000 |
| Br | 7.000 |
| C | 4.000 |
| O | 6.000 |
Final geometry
Cell parameters:
| a = 28.20149054075585 |
| b = 28.226053863184205 |
| c = 14.564888445800854 |
| α = 76.77 |
| β = 104.29 |
| γ = 98.28 |
Nuclei charge
| N | 5.000 |
| C | 4.000 |
| H | 1.000 |
| Mn | 7.000 |
| Br | 7.000 |
| C | 4.000 |
| O | 6.000 |
| Mn | 7.000 |
| Br | 7.000 |
| C | 4.000 |
| O | 6.000 |
