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Questions related from Patrick Batoon
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 4,707 2 View
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 4,257 7 View
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 7,891 4 View
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 3,162 9 View
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 5,390 3 View
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 2,645 6 View
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 5,142 13 View
