Theoretical studies of iminoacetonitrile formation

SND-ID: 2021-131-1. Version: 1. DOI:


Creator/Principal investigator(s)

Hilda Sandström - Chalmers University of Technology, Department of Chemistry and Chemical engineering orcid

Martin Rahm - Chalmers university of technology, Department of Chemistry and Chemical Engineering orcid

Research principal

Chalmers University of Technology - Chemistry and Chemical Engineering rorId


The purpose of this study is to investigate the dimerisation of HCN in the condensed phase. The included data consists of quantum chemical calculations and optimized structures involved in base-catalysed iminoacetonitrile formation. The dataset includes outputs from calculations done in Gaussian16, molecular dynamics simulations performed in CP2K v6.1, and calculations performed with the Vienna ab initio simulation package (v 5.4.4). The quantum chemical calculations are used to construct the energy profile of the iminoacetonitrile formation, providing information on the reaction kinetics and thermodynamics.

Data contains personal data



Method and outcome

Data format / data structure

Data collection
Geographic coverage
Administrative information

Responsible department/unit

Chemistry and Chemical Engineering


  • Funding agency: Swedish research council rorId
  • Funding agency's reference number: 2016-04127
  • Project name on the application: Functional Materials Prediction with Implications for the Origin of Life and Planetary Science
Topic and keywords

Research area

Theoretical chemistry (Standard för svensk indelning av forskningsämnen 2011)

Published: 2021-07-26