Description
This dataset contains molecular information used for generating 3D geometries and building second-order Taylor models based on DFT-optimized structures. It includes raw SMILES data, unoptimized and optimized Cartesian coordinates, and stencils prepared for constructing multidimensional polynomial derivatives.
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Metrics Over Time
Publication Details
Subfield
Geometry and Topology
Field
Mathematics
Domain
Physical Sciences
Confidence Score
50%
Source
Scholar Data Model