Isocyanogen formation in the cold interstellar medium

Open Access

Table D.1

Relative energies at the M06-2X/AVTZ level (in kJ mol⁻¹ at 0 K including ZPE) with respect to the NCCN energy, geometries and frequencies (in cm⁻¹, unscaled, calculated at the M06-2X/AVTZ level) of the various stationary points for the NCCN → CNCN isomerization.

Notes. The absolute energies at the M06-2X/AVTZ level including ZPE in hartree are also given in Col. 1. The i label represents an imaginary frequency which is characteristic of transition state. TS is the structure with the highest potential energy along the reaction coordinate.

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