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Dimethylnitramine (DMNA) is used as a model system for investigating accurate and efficient electronic structure methods for nitramines. Critical points on the potential energy surfaces of DMNA, CH3NCH3, CH3NCH2, NO2, HONO, and the transition state to HONO elimination were located through geometry optimizations using the B1LYP, B3LYP, MPW1PW91, and BH&HLYP density functional methods, in addition to MP2, G2(MP2), and QCISD ab initio theories using the cc-pVDZ basis set. For cost-effective determination of nitramine reaction energetics, highly correlated single-point calculations at DFT geometries are recommended. Our best estimated reaction enthalpies for N−N bond scission and HONO elimination are 41.6 and −0.9 kcal/mol, respectively, determined at the QCISD(T)//QCISD level of theory. These numbers can be reproduced to within 1.3 kcal/mol for the N−N bond and to within 0.5 kcal/mol for the HONO reaction by calculating QCISD(T) energies at B1LYP geometries, thus saving considerable computational cost withou...

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High-Level ab Initio and Density Functional Theory Evaluation of Combustion Reaction Energetics: NO<sub>2</sub> and HONO Elimination from Dimethylnitramine

High-Level ab Initio and Density Functional Theory Evaluation of Combustion Reaction Energetics: NO2 and HONO Elimination from Dimethylnitramine

High-Level ab Initio and Density Functional Theory Evaluation of Combustion Reaction Energetics: NO₂ and HONO Elimination from Dimethylnitramine