ChemGrid osbench: raw ORCA quantum-chemistry data for tiered accuracy and reproducibility characterization

Raw ORCA 6.1.0/6.1.1 quantum-chemistry input/output files from a 2026-08 measurement campaign characterizing the accuracy and reproducibility boundaries of ChemGrid (https://github.com/chulsuarmor/chemgrid), a free offline desktop application integrating structure drawing, DFT, and docking. Contents: (1) phase0/ - DFT vs DLPNO-CCSD(T) tier completion-boundary measurements and an anion HOMO 2x2 factorial series (15 anions); (2) topology/ - 1D relaxed-scan PES topology pipeline with rotation-invariance noise measurements, IRC-confirmed transition-state connectivity, and job-batching throughput benchmarks with verified energy invariance; (3) mol/ and mol_ionpair/ - Mg2+/Ca2+ hydration-cluster stepwise dehydration and carbonate ion-pair formation series; (4) case1_reproduction/ - an independently re-executable reproduction package that re-derives the reported numbers from these raw outputs. Computational levels include wB97X-D3/def2-TZVPP(D), r2SCAN-3c, and DLPNO-CCSD(T)/def2-TZVPPD. See the bundled README and MANIFEST for a claim-to-file map. The software itself is MIT-licensed and deposited separately on GitHub.