Structural and Vibrational Study on Monomer and Dimer Forms and Water Clusters of Acetazolamide

Table 1

(a) The calculated energies of monomeric, dimeric (I–IV), and H₂O clusters (I–IX). (b) The counterpoise uncorrected and corrected interatomic distance (Å) and binding energy (kcal/mol) of dimer I.

(a)  

	Calculated energy (kcal/mol)	Energy differences (kcal/mol)
Monomer	−876645.7	—
Dimer I	−1753308.7	0
Dimer II	−1753299.4	9.3
Dimer III	−1753297.9	10.8
Dimer IV	−1753301.5	7.2
Cluster I	−924613.6	6.1
Cluster II	−924617.1	2.6
Cluster III	−924613.6	6.0
Cluster IV	−924614.6	5.1
Cluster V	−924619.1	0.6
Cluster VI	−924619.7	0
Cluster VII	−924619.1	0.6
Cluster VIII	−924612.9	6.7
Cluster IX	−924614.6	5.1

(b)  

	BSSE uncorrected		BSSE corrected
	R(5C–22C) (Å)	ΔE (kcal/mol)	R(5C–22C) (Å)	Δ(E + BSSE) (kcal/mol)
Dimer I	4.23	17.4	4.25	16.1