International Journal of Spectroscopy / 2016 / Article / Tab 1

Research Article

Quantum Chemical Calculations and Molecular Docking Studies of Some NSAID Drugs (Aceclofenac, Salicylic Acid, and Piroxicam) as 1PGE Inhibitors

Table 1

Polarizability and nuclear repulsion energy of compounds I, II, and III.

ParametersCompound ICompound IICompound III

Nuclear repulsion energy (Hartree)2181.8354499.30752079.5662
Polarizability
XX242.6009113.8430350.0084
YY254.9348101.6600244.1901
ZZ208.484058.1443142.8490
Dipole moment (Debye)3.31805.77838.0620
Total energy (Hartree)−1893.9236−496.1829−1442.9920

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