Data Halocarbon GHG 48
Published: 5 November 2024| Version 1 | DOI: 10.17632/85jwj5gcdc.1
Contributor:
Cristian Buendia-AtencioDescription
Repository 1. Raw Gaussian output files (.out) obtained for 48 halocarbon molecules (GHG) for equilibrium structure, vibrational frequencies, rotational constants, Mulliken charges, and other detailed information for all compounds at B3LYP/6-311++G(3df,3pd), M06-2X/6-311++G(3df,3pd), MN15/6-311++G(3df,3pd), PBE0/6-311++G(3df,3pd) and TPSS/6-311++G(3df,3pd) levels of theory. 2. Data sheets on excel (.xlsx) with the complete information of the 48 halocarbon molecules (GHG) with the equilibrium geometries in cartesian coordinate, vibrational frequencies and thermochemical information.
Files
Institutions
Universidad Antonio Narino
Categories
Ab Initio Calculation, Database, Repository Studies