Theoretical studies of iminoacetonitrile formation 

Principal investigator: Martin Rahm 
Institution of Chemistry and Chemical Engineering,  Chalmers University of Technology.
Adress: Martin Rahm, KemigÄrden 4, Gothenburg, Sweden SE-412 96.
Phone:  +46 317 723 050, 
Email: martin.rahm@chalmers.se

Co-investigator: 
Hilda Sandstroem, 
Institution of Chemistry and Chemical Engineering, Chalmers University of Technology. 
Adress: Hilda SandstrĂm, KemigĂ„rden 4, Gothenburg, Sweden SE-412 96.  
Email: hildasa@chalmers.se

Date of data collection (2019-2021)

This project was funded by the Swedish Research Council (2016-04127). 

File List: 
More detailed content description is found in each subfolder 
Gaussian - Folder containing output from Gaussian16 such as optimized structures 
cp2k - Folder containing inputs used for simulations done in cp2k as well as plumed output used for analysis with the weighted histogram analysis method (Grossfield, WHAM v2.0.9)
vasp - Folder containting single point calculations performed with VASP  on structures taken from umbrella sampling trajectories. 

The data was collected with Gaussian 16 revB01 M.J. Frisch et al. Gaussian 16, Revision B.01. Gaussian, Inc., Wallingford CT, (2016).
CP2K v6.1  J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele, CP2K: atomistic simulations of condensed matter systems. Wiley Interdiscip Rev Comput Mol Sci. 4, 15-25 (2014).
Vienna ab initio simulation package (VASP):  G. Kresse, J. Furthmueller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B: Condens Matter. 54, 11169-11186 (1996).
PLUMED 2.5: G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni, G. Bussi, PLUMED 2: New feathers for an old bird. Comput Phys Commun. 185, 604-613 (2014).