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) |
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 |
a = 16.375800133 |
b = 11.579400301 |
c = 22.71969986 |
α = 90.0 |
β = 90.0 |
γ = 90.0 |
16.375800133 | 0.000000000 | 0.000000000 |
0.000000000 | 11.579400301 | 0.000000000 |
0.000000000 | 0.000000000 | 22.719699860 |
Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
---|---|---|---|---|---|---|---|---|
x | y | z | u | v | w |
x | y | z | Basis |
---|
Scheme - G-P
3 | 3 | 1 |
0 | 0 | 0 |