: viernes, 01 de agosto de 2014 08:58 p.m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] will the unit cell parameters affect NMR shielding
significantly?
Dear all,
Some of the fractional atomic coordinates in my borate mineral of proberite are
substantially changed by geometry
Dear all,
Some of the fractional atomic coordinates in my borate mineral of proberite are
substantially changed by geometry optimization, thus, given some large changes
in the geometry, should I run unit cell optimization as well? will the unit
cell parameters affect NMR shielding significantl
2 matches
Mail list logo
