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• W2950857393 abstract "The equilibrium structure of borazine, B 3 N 3 H 6 , has been optimized at the HF-SCF level using the 6-31G, 6-31G ∗ , 6-31 + G ∗ , 6-31 + + G ∗∗ , 6-311G ∗∗ , DZP and TZP basis sets and at the secondorder Moeller-Plesset perturbation theory, with all orbitals active, with the 6-31G ∗ basis set (MP2/ 6-31G ∗ ). The D 3h symmetry conformation is established to be, at all the adopted levels of theory, the global minimum of the molecule. The planar structure has been studied employing several basis sets and the effects of basis set extension and of polarization d-functions on the molecular geometry are discussed. The bond distances and the ring angles of borazine determined at the MP2/6-31G ∗ level are, (BN) 1.430 Å, (BH) 1.197 Å, (NH) 1.012 Å, (BNB) 122.9° and (NBN) 117.1°. HF-SCF and MP2/6-31G ∗ vibrational frequencies have been calculated in the harmonic approximation and the vibrational spectrum of borazine is reassigned accordingly." @default.
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• W2950857393 date "1991-11-01" @default.
• W2950857393 modified "2023-09-27" @default.
• W2950857393 title "Ab initio determination of the equilibrium geometry and vibrational frequencies of borazine" @default.
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• W2950857393 doi "https://doi.org/10.1016/0166-1280(91)87004-6" @default.
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