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• W2063068808 abstract "A detailed ab initio study on the torsional potential of two heterobutadienes (nitrosoformaldehyde and N-nitrosomethanimine) it is performed by using state-of-the-art coupled-cluster methodologies. Special emphasis is given to basis set incompleteness with a profuse comparison of several cc-pVnZ basis sets and to the performance of common extrapolation formulas for estimating the complete basis set limit. We give high quality torsional functions from a fit to our best calculations for its use in current force field methods. We analyze similarities and differences between the present heterobutadienes and similar compounds such as 1,3-butadiene and glyoxal. Finally, we provide accurate estimates to the proton affinities of nitrosoformaldehyde and N-nitrosomethanimine." @default.
• W2063068808 created "2016-06-24" @default.
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• W2063068808 date "2001-08-22" @default.
• W2063068808 modified "2023-10-16" @default.
• W2063068808 title "Characterizing conformers and torsional potentials of nitrosoformaldehyde and <i>N</i>-nitrosomethanimine" @default.
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• W2063068808 doi "https://doi.org/10.1063/1.1388038" @default.
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