GENERAL INFO

Title: /Ag/111/N_CH3_4_H2O_3/NEB/COOH+H2O_e_CO TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68779
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: C5H19Ag72NO5
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 866.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.5E-01
POTIM: 0.0000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.532804362
b = 12.733539560584594
c = 23.421493928
α = 90.0
β = 90.0
γ = 82.69
Nuclei charge
Ag 11.00
O 6.00
H 1.00
C 4.00
N 5.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.5328043616
b = 12.733539560821145
c = 23.4214939285
α = 90.0
β = 90.0
γ = 82.69
Nuclei charge
Ag 11.00
O 6.00
H 1.00
C 4.00
N 5.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -346.13232145 eV
E0: -346.12574204 eV
dE: 0.00004147953 eV
E-fermi: 1.3173 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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