Quantification of Reaction Barriers under Diffusion Controlled Conditions
收藏Zenodo2025-08-08 更新2026-05-26 收录
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https://zenodo.org/doi/10.5281/zenodo.15063477
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资源简介：
water_dimer_scangeom.xyz: Contains all coordinates for the dissociation scan of the water dimer, obtained using B3LYP/def2-TZVP/D3.
Cl_Ch3Cl_scangeom.xyz: Contains all coordinates for the dissociation scan of Cl-CH3Cl, obtained using B3LYP/def2-TZVP/D4.
Cl_Ch3Br_scangeom.xyz: Contains all coordinates for the dissociation scan of Cl-CH3Br, obtained using B3LYP/def2-TZVP/D4.
ethylamine_scangeom.xyz: Contains all coordinates for the dissociation scan of ethylamine, obtained using B3LYP/def2-TZVP/D4.
C2F4_scangeom.xyz: Contains all coordinates for the dissociation scan of the difluorocarbene dimer, obtained using B3LYP/def2-TZVP/D4.
PDL2_scangeom.xyz: Contains all coordinates for the dissociation scan of the palladium complex, obtained using B3LYP/def2-TZVP/D4 and CPCM(toluene).
AuNHC2BrAuBr_scangeom.xyz: Contains all coordinates for the dissociation scan of the N-heterocyclic gold complex, obtained using B3LYP/def2-TZVP/D4 and CPCM(water).
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Zenodo创建时间：
2025-03-21
