Version 1.0
Optimized geometries.
Morgante, Pierpaolo;Ludowieg, Herbert D.;Autschbach, Jochen
Description
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.
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Publication Details
Subfield
Industrial and Manufacturing Engineering
Field
Engineering
Domain
Physical Sciences
Confidence Score
61%
Source
Open Alex
Keywords
ChemistryComputer and Information Science