GENERAL INFO
| Title: | /selectivity_enhancement/ZIF-Ethynyl C-1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438906 |
| Program: | vasp 5.4.4 |
| Author: | Le, Hiep |
| Formula: | C127H84N48O2Zn12 |
| Calculation type: | Frequencies |
| Functional: | PBE |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.03 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 988.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-05 |
| POTIM: | 0.0150 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 17.056802742070175 |
| b = 17.056802448069625 |
| c = 17.056802448069625 |
| α = 90.0 |
| β = 90.0 |
| γ = 90.0 |
Nuclei charge
| H | 1.000 |
| C | 4.000 |
| Zn | 12.000 |
| N | 5.000 |
| C | 4.000 |
| O | 6.000 |
| H | 1.000 |
