نتایج جستجو برای: mndo calculations

تعداد نتایج: 111901  

Journal: :Journal of the American Chemical Society 1910

Journal: :Industrial & Engineering Chemistry 1941

Journal: :International Journal of Quantum Chemistry 2000

Journal: :Geophysical Journal International 1974

Journal: :The Journal of Risk and Insurance 1982

Journal: :Undergraduate Journal of Mathematical Modeling: One + Two 2013

Journal: :iranian chemical communication 2014
reza behjatmanesh negin safaeian

: in this work, different levels of theory containing hf, b3lyp, and mp2 with different basis sets such as 6-31g, 6-31g*, 6-311g, 6-311+g, 6-31+g*, 6-31+g are used to predict relative acidity constants of some aniline derivatives. three different kinds of radii containing uahf, bondi, and pauling are used to study how cavity forms change acidity constants. in all cases, dpcm model is used to si...

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