Quantification of Reaction Barriers under Diffusion Controlled Conditions
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water_dimer_scangeom.xyz: Contains all coordinates for the dissociation scan of the water dimer, obtained using B3LYP/def2-TZVP. C2F4_scangeom.xyz: Contains all coordinates for the dissociation scan of the difluorocarbene dimer, obtained using M06L/aug-cc-pVTZ. PDL2_scangeom.xyz: Contains all coordinates for the dissociation scan of the palladium complex, obtained using B3LYP/def2-SVP. AuNHC2BrAuBr_scangeom.xyz: Contains all coordinates for the dissociation scan of the N-heterocyclic gold complex, obtained using B3LYP/def2-SVP.
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Zenodo创建时间：
2025-03-21
