Published November 6, 2026
| Version v1
Dataset
Open
vibyverse reaction workflow data for the cycloaddition of 1,3-butadiene and ethene
Authors/Creators
Description
Inputs, calculation outputs, QVF archives, acceptance reports, independent controls and figure recipes for the cycloaddition of 1,3-butadiene and ethene to cyclohexene. Includes the staged MACE and PBE optimizations, two-stencil Hessian checks, DLPNO-CCSD(T) endpoints, and reaction analysis.