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Author(s):   Basiuk, V.A.; Kobayashi, Y.
Title:   DFT study of HCN and NCCN reactions with hydrogen species
Journal:   Inter. J. Quant. Chem.
Volume:   99
Page(s):   92 - 101
Year:   2004
Reference type:   Journal article
Squib:   2004BAS/KOB92-101

Reaction:   H2C=N → HC=NH
Reaction order:   1
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Reaction was studied with B3LYP/6-31++G(d,p) calculations of the reactant, product, and transition state structures. The potential energy surface includes vibrational zero point energy contributions.

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