GENERAL INFO
| Title: | MoO3-TS_asso |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5177 |
| Program: | vasp 5.3.3 |
| Author: | Rellán, Marcos |
| Formula: | C6H12Mo36O114 |
| 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: | 1224.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-05 |
| EDIFFG: | -.1E-01 |
| POTIM: | 0.1000 |
| LDAUL: | 2 -1 -1 -1 |
| LDAUU: | 4.5 0.0 0.0 0.0 |
| LDAUJ: | 1.0 0.0 0.0 0.0 |
| LVDW: | T |
| VDW VERSION: | D 2 |
Parameters for Grimme's potential
| Atom | C6(Jnm^6/mol) | R0(A) |
|---|---|---|
| Mo | 24.670 | 1.639 |
| O | 0.700 | 1.342 |
| C | 1.750 | 1.452 |
| H | 0.140 | 1.001 |
