Gaussian 16w Jun 2026
%chk=caffeine.chk %mem=32GB %nprocshared=16 #p opt freq b3lyp/6-31g(d) scrf=(pcm, solvent=water)
Example: Matching computed and experimental IR spectra to identify an unknown natural product isolate. gaussian 16w
%chk=caffeine.chk %mem=32GB %nprocshared=16 #p opt freq b3lyp/6-31g(d) scrf=(pcm, solvent=water)
Example: Matching computed and experimental IR spectra to identify an unknown natural product isolate. gaussian 16w