Title: | /Solvated_Calculations G_diss_charge_-2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5563 |
Program: | vasp 5.3.3 |
Author: | Rellán, Marcos |
Formula: | C6H13Mo12O46PSr |
Calculation type: | N/A |
Functional: | N/A |
Shell type: | (ISPIN ) |
SIGMA: | |
ISMEAR: | |
NELECT: | |
EDIFF: | |
EDIFFG: | |
POTIM: | |
LDAUL: | 2 -1 -1 -1 -1 -1 |
LDAUU: | 4.5 0.0 0.0 0.0 0.0 0.0 |
LDAUJ: | 1.0 0.0 0.0 0.0 0.0 0.0 |
LVDW: | T |
VDW VERSION: | D 2 |
Parameters for Grimme's potential
Atom | C6(Jnm^6/mol) | R0(A) |
---|---|---|
Mo | 24.670 | 1.639 |
P | 7.840 | 1.705 |
O | 0.700 | 1.342 |
C | 1.750 | 1.452 |
H | 0.140 | 1.001 |
Sr | 24.670 | 1.606 |