Frederik
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TFSM anion
Route Section: opt=(maxcycles=100,verytight,calcfc) freq rb3lyp/6-31+g(d,p) int=ultrafine symmetry=none
cis
trans
test molecule |
Route Section: opt=(maxcycles=100,verytight,calcfc) freq rb3lyp/6-31+g(d,p) int=ultrafine symmetry=none
test molecule |