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Thirty nitro aromatic compounds are studied using the density functional theory B3LYP method with six basis sets (3-21G, 6-31G, 6-31G∗, 6-31G∗∗, 6-311G∗ and 6-31+G∗∗) and semiempirical PM3 method. Based on the geometries optimized at various theoretical levels, the molecular volumes and densities are calculated. Compared with the experimental results, the densities estimated by the PM3 and B3LYP/3-21G...
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