Title: | /Methoxycarbonylation_of_MC1_to_BC TSmethox_100 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19712 |
Program: | vasp 5.4.4 |
Author: | Rellán, Marcos |
Formula: | C11H14Ce64N2O132 |
Calculation type: | Improved Dimer Method |
Functional: | PBE+U |
Shell type: | Closed shell (ISPIN 1) |
SIGMA: | 0.10 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 1628.0000 |
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 |
Scheme - G-P
3 | 3 | 1 |
0 | 0 | 0 |