Theoretical acquirement of the red shift of ν(FH) upon complexation with Ne

Counterpoise (CP)-corrected geometry optimization and frequency calculation have been performed at MP2(FC) level of theory for the linear van der Waals complex FH⋯Ne. With the basis set 6-311++(2df, 3pd), CP-corrected frequency shift of ν(FH) is −0.4504 cm−1, which agrees well with the experimental red shift of 0.4722 cm−1.