Quantum chemical calculations (geometry optimizations and torsion scans) were performed on a distributed set of high-performance computing clusters using the MolSSI QCFractal 47 distributed quantum chemistry engine, with results deposited in the public MolSSI QCArchive Server (MQCAS) to allow open public access to all data. We used a single level of theory for all QM calculations, B3LYP-D3(BJ) / DZVP. This choice was based on two benchmark studies of conformational energies and our own initial studies that aimed to balance accuracy against computational cost. The molecules in both of these studies included amino acids, small to medium-sized peptides, and macrocycles. Geometries were optimized at the MP2/cc-pVTZ level, and reference energies were computed using explicitly correlated focal point analysis methods considered to be equivalent to complete basis CCSD(T) in accuracy. Both studies found that B3LYP-D3(BJ) reproduces the reference energies with root-mean-squared errors (RMSEs) of < 1 kcal/mol when very large basis sets (e.g.def2-QZVP ) are used; the empirical D3 dispersion term played a major role, as the errors were typically 2-4x larger without it.