FAIR Data Table. Activation energies and Geometries for addition reactions forming Spirocyclic azetidines

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FAIR Data Table. Activation energies and geometry models for addition reactions forming Spirocyclic azetidines^a
R^b	ΔG₂₉₈^‡ TS C-C bond forming, cis	ΔG₂₉₈^‡ TS C-C bond forming, trans	ΔΔG₂₉₈^‡ (cis-trans)	ΔG₂₉₈^‡ TS C-N bond forming, cis	ΔG₂₉₈^‡ TS C-N bond forming, trans	ΔΔG₂₉₈^‡ (cis-trans)
Methyl	17.56 (3D)	19.31 (3D)	-1.75	18.79 (3D)	19.79 (3D)	-1.00
t-Butyl	17.18 (3D)	21.87 (3D)	-4.69	18.27 (3D)	22.45 (3D)	-4.18
Trifluoromethyl	20.68 (3D)	21.11 (3D)	-0.43	21.88 (3D)	22.33 (3D)	-0.45
COEt	18.49 (3D)	17.66 (3D)	0.83	19.91 (3D)	17.93 (3D)	1.98
CO₂Et	18.74 (3D)	18.25 (3D)	0.49	19.98 (3D)	18.86 (3D)	1.12
OCH₂Ph	18.78 (3D)	18.08 (3D)	0.70	20.27 (3D)	18.35 (3D)	1.92
^aCalculations at the B3LYP+GD3+BJ/Def2-TZVPP/SCRF=diethyl ether level, with ΔG in kcal/mol at 298.15K and 1 atm. Overall data repository collection DOI: 10.14469/hpc/13611. This table has DOI: 10.14469/hpc/13681. Click on ΔG₂₉₈^‡ energy hyperlink to load repository data. Click on 3D hyperlink to load 3D interactive model. ^bClick on hyperlink to reveal data collection for specific substituent, including IRC (Intrinsic reaction coordinates) calculations.