Optimized geometries.

10.7910/DVN/QEDEQV Morgante, Pierpaolo Pierpaolo Morgante https://orcid.org/0000-0002-7522-2535 The State University of New York at Buffalo Ludowieg, Herbert D. Herbert D. Ludowieg https://orcid.org/0000-0002-4786-1348 The State University of New York at Buffalo Autschbach, Jochen Jochen Autschbach https://orcid.org/0000-0001-9392-877X The State University of New York at Buffalo Optimized geometries. Harvard Dataverse 2022 Chemistry Computer and Information Science Morgante, Pierpaolo Pierpaolo Morgante The State University of New York at Buffalo 2022-03-14 2022-03-27 1386 1394 1121 1684 1468 1036 1395 2009 1306 928 807 1198 1651 806 874 1036 2009 1414 1090 5091 1036 712 1394 1846 766 874 2009 1252 766 1646 1252 1468 712 1394 766 5091 722 550 1414 1142 766 1198 1090 766 1492 1090 1090 1036 766 1394 1684 766 1036 712 1016 766 1468 1036 766 1684 1468 1394 856 1036 1036 1036 1468 928 1684 766 1468 1468 1651 2279 2009 3412 1090 1468 1090 766 803 2551 1036 1394 281 766 1394 1036 1386 1036 1310 1036 1280 5409 chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz chemical/x-xyz text/plain 1.0 Creative Commons CC0 1.0 Universal Public Domain Dedication. All geometries have been optimized with B3LYP-D3(BJ)/def2-TZVP in the gas phase using the Gaussian 16 program. All files are in .xyz format. The structures for d-glucose (molecule 8) and camphor (molecule 17) have been re-optimized with B3LYP-D3(BJ)/def2-TZVP using the C-PCM framework. Water and tetrachloromethane were used as solvents. The file solvent_geometries.txt includes the .xyz coordinates of the reoptimized structures.