Title: | N2O |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/20677 |
Program: | vasp 5.2.12 |
Author: | Jover Modrego, Jesús |
Formula: | N2O |
Calculation type: | Geometry optimization |
Functional: | PBE+U |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.05 |
ISMEAR: | 0 |
LDIPOL: | F |
IDIPOL: | 0 |
Multiplicity : | 0.0000 |
NELECT: | 16.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-05 |
EDIFFG: | -.1E-01 |
POTIM: | 0.0800 |
LDAUL: | -1 -1 |
LDAUU: | 0.0 0.0 |
LDAUJ: | 0.0 0.0 |
LVDW: | T |
VDW VERSION: | D 2 |
Parameters for Grimme's potential
Atom | C6(Jnm^6/mol) | R0(A) |
---|---|---|
N | 1.230 | 1.397 |
O | 0.700 | 1.342 |