📂 data
└──📁 model#
└──📁 DFT method
├──📁 basis_set
│ └──📄 Data in seperated by basis set, with one data-containing .csv file per basis set
└──📁 isomer
├──📄 Data in seperated by isomer, with one data-containing .csv file per isomer
└──📄 File structure: Basis (basis set), EZPE (energy + zero-point correction), U (internal energy), H (enthalpy), G (Gibbs free energy), E (electronic energy), boltz_G (Boltzmann average calculated using G), boltz_E (Boltzmann average calculated using E)
📂 diagrams
└──📁 model#
└──📄 3D models of the isomers generated using VMD
📂 inputs
└──📁 model#
├──📁 DFT method
│ └──📁 basis set
│ ├──📁 gaussian
│ │ └──📄 Gaussian .com input file)
│ └──📁 pqr
│ └──📄 HPCCS .pqr input files
└──📁 xyz
└──📄 .xyz files for each isomer
📂 outputs
└──📁 model#
└──📁 DFT method
└──📁 basis set
├──📁 gaussian
│ └──📄 Gaussian .log output files containing the energy and frequency calculations
└──📁 hpccs
└──📄 HPCCS .out output files containing the CCS calculation
📂 plots
└──📁 model#
├──📁 DFT method
│ ├──📁 boltzmann
│ │ └──📈 x-axis: basis set, y-axis: relative population
│ ├──📁 compare_rela_pop
│ │ └──📊 x-axis: isomer, y-axis: relative population
│ ├──📁 energy
│ │ └──📊 x-axis: energy in Hartree, y-axis: basis set
│ └──📁 relative_population
│ └──📊 x-axis: relative population, y-axis: basis set
├──📁 final
│ └──📈 final plots used in my REHS 2021 presentation
└──📁 full
└──📈 all relative populations graphed together
📂 scripts (ReadME files for each scripts are in their respective folders)
├──📁 1-gaussian (step 1)
│ └──📃 generates Gaussian inputs and organizes outputs
├──📁 2-boltz-avg (step 2)
│ └──📃 calculates the Boltzmann averages
├──📁 3-hpccs (step 3)
│ └──📁 calculates the CCS values
└──📁 4-boltz-weight (step 4)
└──📁 finds the Boltzmann averaged CCS value of each model -
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