Title: | Pd-2211 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/3548 |
Program: | vasp 5.3.3 |
Author: | García Muelas, Rodrigo |
Formula: | C2H2OPd48 |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 496.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | -.1E-01 |
POTIM: | 0.1500 |
Parameters for Grimme's potential
Atom | C6(Jnm^6/mol) | R0(A) |
---|---|---|
Pd | 5.510 | 1.690 |
C | 1.750 | 1.452 |
H | 0.140 | 1.001 |
O | 0.700 | 1.342 |
Scheme - Gamma
3 | 3 | 1 |
0 | 0 | 0 |