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Questions related from Devi Sree
Is it possible to find current conductivity of a molecule using gaussian software? The molecule was experimentally proved to be conducting. If it is possible to find, how can we done that?
18 February 2016 4,690 2 View
I have a ring structure that includes 4 Nitrogen each with +1 charge. One carbon atom from benzene is removed and a Nitrogen is kept and this again connected to next benzene ring. Six benzene are...
17 February 2016 1,601 5 View
Can you please help me to find the oxidation potential of a mechanically interlocked molecule using Gaussian software?
08 December 2015 1,663 5 View
Is it possible to combine two separate molecular groups created in Gaussian software into a single large molecule? If so how can we do it? Thanks in advance!
25 November 2015 4,110 5 View
I was trying to calculate frontier orbital's energy for benzene. But as per gaussian software result with HF/3-21G, Alpha occ. eigenvalues -- -0.29755 and Alpha virt. eigenvalues -- 0.09401. Then...
15 November 2015 9,247 7 View