How can we calculate pka value using gaussian09?

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Which basis set is good for Tellurium (Te)?

Basis set for Te for DFT calculations?

03 April 2014 2,756 2 View

Why does a gaussian error "Bad data into FinFrg" in DFT optimization for radical system appear?

I am doing DFT calculation on metal complex. I got this error: "Bad data into FinFrg. Error termination via Lnk1e in /usr/local/g09l/g09/l122.exe at Wed Nov 20 00:00:58 2013. Job cpu time: 0...

10 November 2013 5,417 3 View

Sample dilution for quantitative analysis using ELISA?

If the detection range is in ng/ml but the reference range is in ug/ml for a molecule or protein in serum or plasma .how to dilute and what is the initial volume to be taken for quantitative analysis

02 March 2021 7,670 3 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

Using the Pfaffl method: Is it possible that the ratio of the calibrator does not equal 1?

Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...

19 February 2021 8,351 2 View

Concentration of DNA?

Hello everyone! Is a normal value 295.8 ug/ul for cDNA? If not what does it mean? Where is the mistake? The measurement was done with nano drop. Thank you!

09 February 2021 6,202 1 View

What is the reference value of THD in BLDC MOTOR speed control ?

i used to control EHO+ANFIS to MRPID to Landsman converter for bldc drive i got 7% but some of them are telling IEEE standards are < 5% is it correct for Drives ?

07 February 2021 5,892 1 View

How to know the threshold limit value of a sar image...??

i want to do thresholding by segregation of water areas from non water areas for that i am using model maker in ERDAS but i am unable to get the threshold limit value of my image.

26 January 2021 8,277 1 View

How to calculate radial distribution function (RDF) of a complex from Ab initio MD simulation trajectory?

Hi all, Is there any software or webserver to read the molecular dynamics (MD) simulation trajectory which obtained from Ab initio MD simulation to calculate the atom-atom radial distribution...

25 January 2021 9,474 3 View

Solving diffusion- reversible chemical reaction equation: How to solve both terms numerically?

I am using finite difference method to discretize the parabolic equation (explicit method), but confused about the chemical reaction term. Solving the generic equation for i specie involves a...

24 January 2021 1,149 18 View

Doubt in DFT geometry preparation?

Hi all, I am trying to perform some ab inito DFT calculations using cp2k code. I have a unit cell of 120 atoms and would like to know how to refine or reduce the number of atoms in the unit cell...

20 January 2021 6,024 3 View