14 Questions 59 Answers 0 Followers
Questions related from Mer Mercurate
I have a problem opening my Gaussian .log and .chk/fchk files with GaussView. The error read: Failure reading oriented atomic coordinates. The job terminated normally, as i can read from the...
26 March 2018 7,339 4 View
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...
14 April 2017 8,696 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...
06 November 2015 5,452 2 View
I am trying to do a Sola Solid line shape analysis using Topspin NMR software in order to obtain some kinetic data from a VT-NMR experiment. However, I can not fit the curve. I keyed in Solaguide...
23 March 2015 4,052 2 View
I am trying to add a f-type function alfa(f)=0.2 to LANL2DZ basis set for Au in Gausian DFT calculation. Could you please advise me how to customize Gaussian Basis set. Thank you very much!
21 March 2015 5,326 3 View
I notice that in the thiolate complexes of Ir(III) and Pt(II), generally, the Ir-S distances, as determined by X-ray, are slightly longer than Pt-S ones (roughly 0.1 Angstrom). What is the reason...
15 March 2015 5,238 0 View
I found that the research (and application) for cyclometallated iridium(III) has been developed to the very high level, where as these of platinum(II) is not quite so. Can any help me some reasons...
03 February 2015 5,593 5 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...
29 November 2014 9,461 6 View
I am trying to learn about relativistic effects, namely intra/intermolecular gold-gold interaction, in practical DFT calculation. Please advice me where to start, any specific requirements...
02 November 2014 9,454 7 View
When we plot Frontier orbital surface or Spin density distribution, we need to set a isovalue (for example 0.03 for MO; 0.005 for spin density). My question is what is the unit used for those...
16 August 2014 2,461 4 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...
20 July 2014 9,487 27 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...
16 June 2014 3,350 12 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...
05 June 2014 5,495 8 View
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> If you are looking for answer/solution for the same question, please look at the comments by Professor Francessco bellow. I found his...
16 April 2014 7,050 35 View
