Replication Data for: Measurements of infrared absorption cross-sections for chloroiodomethane and 2-iodopropane from 305 to 340 K

Transmittance data for all pressure-temperature pairs used to generate each cross-section are provided at 305, 320, and 340 K for both chloroiodomethane and 2-iodopropane. Six transmittance datasets are provided for each compound, labeled as 'Transmittance'. Three of these datasets, labeled by 'H2OLinesRemoved', have H2O lines removed in the range 1200-1535 cm-1.

As mentioned earlier, removing the H2O lines results in artefacts in the transmittance. All measurements were made using an ABB Bomem DA8 Fourier Transform InfraRed (FTIR) spectrometer. All cross-section files have an uncertainty at 2 standard deviations.

The dataset also includes three density functional theory geometry, three unscaled frequency, and three scaled frequency datasets for each compound. The datasets include all conformers of each molecule. These calculations use four density functionals, B3LYP, ωB97X, B2PLYP, and DSD-BLYP with and without the D3 dispersion correction across three basis sets: def2-SVP, def2-TZVPPD, and def2-QZVPPD.