GENERAL INFO
| Title: | /Methoxycarbonylation_of_MC1_to_BC TSmethox_110 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19713 |
| Program: | vasp 5.4.4 |
| Author: | Rellán, Marcos |
| Formula: | C11H14Ce60N2O124 |
| Calculation type: | Improved Dimer Method |
| Functional: | PBE+U |
| Shell type: | Closed shell (ISPIN 1) |
SETTINGS
| SIGMA: | 0.10 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 1532.0000 |
| ENCUT: | 500.00 |
| EDIFF: | 0.1E-05 |
| EDIFFG: | -.3E-01 |
| POTIM: | 0.1000 |
| LDAUL: | 3 -1 -1 -1 -1 -1 |
| LDAUU: | 5.5 0.0 0.0 0.0 0.0 0.0 |
| LDAUJ: | 1.0 0.0 0.0 0.0 0.0 0.0 |
MOLECULAR INFO
Kpoint list
Scheme - G-P
| 3 | 3 | 1 |
| 0 | 0 | 0 |
