A computational study of novel MF3H2 and MF3H2⋯Y clusters (M = Li; Y = OH2, OH(CH3), O(CH3)2, NCH and NH3) or (M = Na, K; Y = NCH)

► MF3H2 clusters are predicted to be substantially more stable than the constituent MF + 2HF fragments. ► The relative stability of the clusters are in the order: KF3H2 > NaF3H2 > LiF3H2. ► The stability of the clusters increases on complexation with some O-containing and N-containing bases. ► LiF3H2 and NaF3H2 form planar cyclic structures, whereas KF3H2 forms a pyramidal Structure.