Charis E. Semidalas

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Questions related from Charis E. Semidalas

Does anybody know the scale factor for frequencies calculated with the method wB97x/6-311+G(2d, 2p) with the program Gaussian 09?

11 November 2015 7,438 1 View

Restricted or unrestricted method for the computation of hydroxytyrosol anion with Gaussian 09?

In order to compute the proton affinity of a phenolic analogue such as hydroxytyrosol the following equation is used: PA = HArO- + HH+ - HArOH where H is enthalpy of species. I used Gaussian 09...

10 October 2015 665 0 View

How can I save all the conformers in a single file after the conformational analysis which was done by the program Avogadro?

I use the program Avogadro (version1.0.3) on Linux OpenSuse 12.2. After the conformational analysis of an organic molecule I found many conformers which I want to save in a file for further ab...

07 July 2014 7,944 3 View