Title: | Adsorption_of_ClC6H4NH2_on_Lindlar |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10 |
Program: | vasp 5.3.3 |
Author: | Almora, Neyvis |
Formula: | C6H6ClNPb4Pt76 |
Calculation type: | Geometry optimization |
Functional: | rPBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.10 |
ISMEAR: | 2 |
LDIPOL: | F |
IDIPOL: | 3 |
NELECT: | 818.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-05 |
EDIFFG: | 0.1E-02 |
POTIM: | 0.1000 |
LVDW: | T |
VDW VERSION: | D 2 |
Parameters for Grimme's potential
Atom | C6(Jnm^6/mol) | R0(A) |
---|---|---|
Pb | 18.160 | 1.749 |
Pt | 5.367 | 1.387 |
C | 1.750 | 1.452 |
H | 0.140 | 1.001 |
N | 1.230 | 1.397 |
H | 0.140 | 1.001 |
Cl | 5.070 | 1.639 |
Scheme - Gamma
3 | 3 | 1 |
0. | 0. | 0. |