Open AccessA Comparative Study of DFT/B3LYP/6-31 G(d,p), RM062X/6-31G8d,p), B3LYP/6-311++ G(d,p) and HSEH1PBE/6-31G(d,p) Methods Applied to Molecular Geometry and Electronic properties of Cs-C60 Cl6 Molecule
Author(s) -
Ebru Karakaş Sarıkaya,
Ömer Derelı,
Semīha Bahçelī
Publication year - 2021
Publication title -
adıyaman üniversitesi fen bilimleri dergisi
Language(s) - English
Resource type - Journals
eISSN - 2147-1630
pISSN - 2146-586X
DOI - 10.37094/adyujsci.938050
Subject(s) - cyclohexane , molecule , homo/lumo , chemistry , raman spectroscopy , computational chemistry , molecular geometry , chloroform , solvent , density functional theory , carbon 13 nmr , fullerene , stereochemistry , organic chemistry , physics , optics