GENERAL INFO
| Title: | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSmethoxy_110 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19671 |
| Program: | vasp 5.4.4 |
| Author: | Rellán, Marcos |
| Formula: | C10H14Ce45N2O92 |
| 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: | 1156.0000 |
| ENCUT: | 500.00 |
| EDIFF: | 0.1E-05 |
| EDIFFG: | -.3E-01 |
| POTIM: | 0.1000 |
| LDAUL: | 3 -1 -1 -1 -1 -1 |
| LDAUU: | 5.5 0.0 0.0 0.0 0.0 0.0 |
| LDAUJ: | 1.0 0.0 0.0 0.0 0.0 0.0 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 16.375800133 |
| b = 11.579400301 |
| c = 22.71969986 |
| α = 90.0 |
| β = 90.0 |
| γ = 90.0 |
Lattice vectors
| 16.375800133 | 0.000000000 | 0.000000000 |
| 0.000000000 | 11.579400301 | 0.000000000 |
| 0.000000000 | 0.000000000 | 22.719699860 |
Nuclei charge
Coordinate type :
Both
Cartesian
Fractional
| Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
|---|---|---|---|---|---|---|---|---|
| x | y | z | u | v | w | |||
| x | y | z | Basis |
|---|
MOLECULAR INFO
Kpoint list
Scheme - G-P
| 3 | 3 | 1 |
| 0 | 0 | 0 |
