Patrick Batoon

10 Questions 16 Answers 0 Followers

Questions related from Patrick Batoon

How do I use TINKER with Force Field Explorer?

I'm looking to carry out conformational searches of flexible small molecules in the gas phase that I would eventually like to put through quantum chemical calculations. I used to be able to do...

11 January 2018 4,779 2 View

How can I properly calculate systematic and random errors in my measurement?

I am working on error analysis of some of my measurements and have stumbled upon an issue with the propagation of error. According to this reading, "The uncertainty of the average acidity...

03 February 2016 4,311 7 View

What are the principle differences between DFT/DFT-D and MP2?

I have been reading a handful of review articles about the various types of DFT methods and their accuracies but my scope of knowledge is not very well versed enough in computational chemistry to...

25 July 2015 7,944 4 View

Is Intel i7 or AMD FX Octacore best suited for computational chemistry?

Our lab is looking to build a workstation computer for small molecule and small peptide calculations (up to 6 residues) of gas-phase acidity and proton affinity values using Gaussian '09 - 64bit...

12 July 2015 2,533 4 View

How can I calculate a molecule's surface area or size?

I am investigating two molecules, both of which are isomers to each other, however one isomer has higher basicity in the gas-phase (experimental and theoretical). Using ab initio methods I...

10 June 2015 3,221 9 View

How can I correctly apply a Boltzmann weighted average of multiple conformers?

I have generated at least 10 unique conformers for a peptide that I would like to calculate the "theoretical" proton affinity. Using DFT, each conformer is assigned a ΔH298K value. By arranging...

06 June 2015 5,451 3 View

How can I mathematically compare how good a "match" is?

I would like to be able to overlay a variety of Theoretical IR spectrum with a single Experimental IR spectrum and be able to determine the best matching theoretical spectrum. Is there a way to do...

24 April 2015 420 4 View

How do you compare DFT energies to MP2 energies?

Hello everyone, I'm not very versed in computational chemistry so I need help understanding a specific problem. I'm trying to compare the energetics of a variety of conformers using different...

19 April 2015 397 7 View

Can peptides without Tyr, Trp, Phe, or His be analyzed by UV-HPLC?

I have a series of N-acetylated peptides in the form of Ac-AnK-OH, where n = 2-6. They are of decent purity ~80% but still have some residual TFA and smaller contaminants that make it difficult...

18 March 2015 2,687 6 View

How do I extract energy values from gaussian09 B3LYP & MP2 single point energy calculations?

I've carried out some single point B3LYP calculations and extracted the energies by searching "SCF Done" in the log file, in this case the resulting values match up with the resulting energies...

15 February 2015 5,187 13 View