How can I calculate alpha singly occupied molecular orbital and beta singly occupied molecular orbital from Gaussian?

How can I calculate alpha singly occupied molecular orbital and beta singly occupied molecular orbital from Gaussian? Kindly provide me the input and output details to interpret the matter suitably...

07 August 2016 6,388 2 View

Cation-Pi interaction of metal with ligands/peptide could be responsible by charge transfer or not?

02 March 2016 233 2 View

Can anybody tell me, what will be the value of charge and multiplicity of radical cation and dehydrogenated radical cation?

Can you anybody tell me, what will be the value of charge and multiplicity of radical cation and dehydrogenated radical cation for the calculation in Gaussian?

09 October 2015 1,526 7 View

Can you tell me how I can create the Group.txt file from the Gausssum directory?

For the COOP function I get a message that indicates the program cannot find my Group.txt file even though I have systematically placed a copy in every folder within the Gaussum directory. Can you...

08 September 2014 271 5 View

Does the pressure(-600 mmHg) affects pH?

When I conducted the degassing experiment using decompression under anaerobic condition(and I used ferrous based chelating agent), the oxidized ferric were observerd. So, could you tell me the...

03 March 2021 4,892 5 View

How to add missing citation?

Dear colleagues, I have found that many authors have a concern regarding their missing citation in RG because often citation in RG is lower than google scholars. I also missed some citation...

26 February 2021 928 6 View

Why initial concentration of Pb not the same as calculated one when testing using AAS?

I am currently doing research on the adsorption of heavy metal using magnetic reduce graphene oxide. I use AAS to determine the concentration of the heavy metal. I prepare the Pb solution with...

26 February 2021 9,580 4 View

Is there anyone who experienced with cytotoxic effect of Hoescht 33342 dye?

Is Hoechst toxic to cells? In general, it is known as non-toxic. I am working with dsRED MDA-MB-231 cell line. I applied it for my PDMS-based microfluidic platform, for this reason, I incubated...

26 February 2021 9,119 3 View

Which database would give me this list of chemical components?

Dear colleagues: I would like to know if anyone knows of a database that gives me the parameters pH, K, K, Mg, P, C, N, Zn, Cu, Ni and Cd of common foods. I find a lot of information of proteins,...

26 February 2021 5,525 3 View

Centrality measures computation in Biblioshiny/ Vosviewer?

26 February 2021 7,279 2 View

CGA 300 Regulator for CO2 cylinder?

Has anyone ever tried to deliver CO2 with a CGA 300 regulator? I know that a CGA 320 regulator is standard for CO2. The issue is that I currently do not have any free CGA 320 regulators. I also...

25 February 2021 3,292 3 View

Why is NH4OH added in heavy metals limit test?

The limit test I'm referring to is USP method II. In this procedure you need to dropwise add 6N of NH4OH to the sample until it the pH is alkali. After that you need to dilute and add HOAc until...

23 February 2021 2,049 3 View

Is there an ideal incubation time of RGO-modified SPCE before subsequent use, i.e., electrochemical characterization or further modification?

I notice that upon washing and air-drying of my RGO/SPCE surface and characterizing again via DPV, the current response towards ferricyanide probe significantly decreases. My worry is that the...

22 February 2021 5,324 3 View

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22 February 2021 9,932 11 View