I was working through an example SN2 pathway with ORCA:
Would it be useful to have an Open Chemistry resource with a variety of common reaction mechanisms as trajectories?
1 Like
I’m thinking of something like ChemTube 3D but you can load them up into Avogadro, tweak the renderings, etc.
1 Like
Yes, for teaching purposes.
Any particular suggestions?
SN2 is a must 
But also Diels-Alder reaction.
1 Like
A colleague told me about
“Not That DDT: A Databank of Dynamics Trajectories for Organic Reactions”
J. Chem. Educ. 2022, 99, 7, 2721–2725
doi: 10.1021/acs.jchemed.2c00443
It seems like the website is down, but I’ll talk with Prof. Tantillo about posting the trajectories somewhere more permanent (e.g. GitHub, FigShare, etc.). Seems like it incudes both IRC and AIMD trajectories including vibrations, which would be great.
1 Like
And there’s now also WebORA:
https://webora.chem.byu.edu/
1 Like