Electronic repository of raw computational chemistry results from the article "Spectroscopy of Retinoic Acid at the Air-Water Interface"

This repository contains the log files for conformer search and calculations of retinoic acid properties, including harmonic vibrational transitions and TD-DFT. The TD-DFT calculations are found only in the "wb97xd" folder. The conformer search results are in the subfolders of the "b3lyp" folder. The files denoted s00000#.log are directly the conformer search results (# denotes any number). The Conf#.log files are the calculations done on the geometries that were left after applying an energetic cutoff on the conformer search.

Calculations that include two explicit water molecules have "2h2o" in their file name. Calculations with a PCM used, include "pcm" in the file name.

Some log files ended with an error. A second or third calculation was needed to properly converge the geometry optimizations in those cases, and have appended a number at the end of the file name to denote whether it was a second or third attempt to finish the calculation.

Calculations for the retinoic acid dimer are located in the "wb97xd/allt_dimer" folder and the files with "cp" in their filename include Counterpoise correction to the geometry optimization.