Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A Computational Study of the Reaction Cyanoacetylene and Cyano Radical
  leading to 2-Butynedinitrile and Hydrogen Radical   The present work focuses on the characterization of the reaction between
cyanoacetylene and cyano radical by electronic structure calculations of the
stationary points along the minimum energy path. One channel, leading to C4N2
(2-Butynedinitrile) + H, was selected due to the importance of its products.
Using different ab initio methods, a number of stationary points of the
potential energy surface were characterized. The energy values of these minima
were compared in order to weight the computational costs in relation to
chemical accuracy. The results of this works suggests that B2PLYP (and
B2PLYPD3) gave a better description of the saddle point geometry, while B3LYP
works better for minima.

1
The categories of this paper are: cs
12
The categories of this paper are: nucl-th
37
The categories of this paper are: supr-con
4
The categories of this paper are: cond-mat
30
The categories of this paper are: q-alg
28
The categories of this paper are: alg-geom
31
The categories of this paper are: ao-sci
20
The categories of this paper are: acc-phys
21
The categories of this paper are: adap-org
35
The categories of this paper are: mtrl-th
25
The categories of this paper are: patt-sol
29
The categories of this paper are: funct-an
33
The categories of this paper are: plasm-ph
6
The categories of this paper are: astro-ph
5
The categories of this paper are: gr-qc
8
The categories of this paper are: hep-ex