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Questions related from Mer Mercurate
I wish to calculate 13C chemical shift the CH3 carbon in ethyl benzene or similar molecule where the ring current may excert shielding effect on chemical shift of 13C signal. Would you please...
04 April 2017 7,125 1 View
I am attending the Inorganic Chemistry Course at UC Irvine Opencourseware. The lectures are available on youtube however the course materials are in IMSCC format, which i could not open. Would...
03 March 2016 7,563 1 View
I would like to use cc-oVDZ-PP with corresponding ECP for heavy atom Au and ccpVDZ for light atom. Would you please help me how to specify those basis set in a Gaussian input file. I am used to...
11 November 2015 6,986 2 View
I have the question above. I try to find the MO diagram for the molecular and to look for the low energy LUMO orbital, but i was not able to find any. I wanted to read about it to gain...
10 October 2015 573 0 View
The Horiba DAS6 software in my computer is down. If you have the software in your lab, wound you mind helping me to fit the .das data into first order exponential decay and export the outcome to...
07 July 2015 6,940 10 View
I am trying to do a UV-Vis diffuse reflectance measurement using a Perkin Elmer Lambda 750 instrument. Do you have experience with the instrument set up, where and how to put the sample in the...
06 June 2015 9,364 15 View
I recently experienced a problem with cell culture. The media in the T75 flasks turns cloudy. What maybe the reasons and how to resolve the problem. Im working with A549 and Hela cancer cell...
03 March 2015 2,853 16 View
I am currently working testing some compounds for cytotoxicity on cancer cell lines. We seek to understand/elucidate the working mechanism also. Could you please advice what additional test should...
02 February 2015 4,389 0 View
I started working on cell line cytotoxicity testing for some of my compounds, mainly to determine IC50 on Hela cancer cells. I have some question, please advice: - I read that we should split...
11 November 2014 5,337 7 View
In one of my calculation for triplet state, using UKS approach (Gaussia, DFT). When I tried to visualize HSOMO and HSOMO-1 orbitals I found the situation like this. Please advice me, the HSOMO-1...
07 July 2014 638 0 View
Please advise me about the stability test for Gaussian/DFT calculation. It is common that in reported papers, frequency check is mentioned but to much lesser extend is stability test. I test for...
07 July 2014 7,876 7 View
It appears that quite often people use Electron Density Difference plots to support the analysis of charge transfer transition in metal complexes (LLCT, MLCT...). For example: -"Electron density...
07 July 2014 3,360 25 View
I am trying to optimize some flat molecules. It is really painful but I still fail to get optimized structures. Please help me. The molecules are kind of structures below. I currently work with...
06 June 2014 5,391 13 View
I am looking for some examples for the titled reactions. In more detail of what I am looking for: M*(LL)2(L'L') ----> M*(LL)2(L''L'')* Where: LL, L'L' are bidentate ligands; L"L"* newly formed...
06 June 2014 2,463 8 View
I got a problem with frequency calculation using Gaussian. - For some molecules, I used opt+freq command --> the opt was done, showing (yes, yes, yes, yes in force and displacement convergence)....
05 May 2014 606 4 View
Is that possible to have negative charge (based on Mulliken Population Analysis) on a metal center of an anionic complex?
05 May 2014 2,748 5 View
I found an example of a Gaussian input file, where they use split basis set with ECP for heavy atom, see below. ...........B3LYP/GENECP........ coordinate Ru Au 0 SDD **** C H O...
04 April 2014 2,840 6 View
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> If you are looking for answer/solution for the same question, please look at the comments by Professor Francessco bellow. I found his...
04 April 2014 6,618 32 View
I was trying to calculate excitation energy for my molecules. After the first Excited State (Energy, Oscillator strength) there always has a message: "This state for optimization and/or...
03 March 2014 6,917 2 View
In one of my POP calculation (pop=(orbitals=3, threshorbitals=1), GEN/ Pseudo=read), I found something seemed to be strange, which is POP output result different from orbital visualization. -...
04 April 2013 6,474 1 View
I'm currently doing some partime-DFT calculation with Gaussian. I have some questions regarding the pre-calculation step. Please help me make it clear from a practical point of view. 1. I...
01 January 2013 5,901 6 View
I'm doing a part-time calculation using Gaussian DFT method. My molecules contain C, H, N, P and Pt (Au/Ru sometime). I read some papers, they use split basis set for this kind of molecule, and...
12 December 2012 3,743 29 View
I have a question regarding MO composition analysis. Please help me! I need data on MO composition for the 4 MO orbitals HOMO-1, HOMO, LUMO, LUMO+1, ie: how many % from the metal, how many % from...
12 December 2012 8,886 16 View
