Mateusz Tomczyk

4 Questions 1 Answers 0 Followers

Questions related from Mateusz Tomczyk

What is the best level of theory for emission and absorption spectrum calculation for naphthalene derivative?

I use Gaussian09 and B3LYP/3-61G(d, p) level of theory but there are some large differences between experimental spectrum and calculation results. Greater than 40 nm. Maybe there is a better level...

26 January 2016 6,523 1 View

Can anyone help me with my problem with symmetry emission calculation with Gaussian?

Hello. I want to do emission calculation of Amonafide derivatives. I follow the instruction on Gaussian web page:http://www.gaussian.com/g_tech/g_ur/k_scrf.htmI do step 1 to 3, but now i must do...

07 January 2016 4,639 1 View

Is there method for computional check the binding ratio of the complexation?

Hello everyone, I want to predict the binding ratio of complexation between organic ligand and Cu2+ ion. Especially I would like to chek whether it forms a ratio 2:1 or 1:1 (organic ligand:ion). I...

22 December 2015 5,118 1 View

Requests for stoichiometric table functions in Chemdoodle

Hi, I suspect many of you are using Chemdoodle 2D as an alternative to ChemDraw. The program from iChemLabs is very functional and I personally liked it, but it lacks a few functions. One of the...

01 January 1970 7,943 1 View