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Showing posts with label
bond length
.
Show all posts
Showing posts with label
bond length
.
Show all posts
22 May 2012
159. PES scanning of methanol bonds, angles, torsion using nwchem, nwgeom and python
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NOTE: there's something dodgy with the potential/bond length plots -- they optimal bond lengths are way too long. I'll leave this po...
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