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- W2074533183 abstract "Hartree–Fock structure predictions are made for two crystallographically distinct Brønsted sites, O1H and O3H, of the zeolite catalyst H-faujasite. The structure optimisation adopted very large cluster models without symmetry (163 atoms; 2033 basis function) and applied the parallel TURBOMOLE code on a multi-processor compute server. The predicted acidity strength of the two sites, 1166±10 kJ/mol, is the same within chemical accuracy, but – in agreement with experiment – characteristic differences are found for the OH stretching frequencies (3617 and 3574 cm−1) and the 1H NMR chemical shifts (4.0 and 4.5 ppm)." @default.
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- W2074533183 date "1999-07-01" @default.
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- W2074533183 title "Absolute acidities and site specific properties of zeolite catalysts modelled by advanced computational chemistry technology" @default.
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- W2074533183 doi "https://doi.org/10.1016/s0009-2614(99)00565-5" @default.
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