Quantification of Reaction Barriers under Diffusion Controlled Conditions
收藏NIAID Data Ecosystem2026-05-02 收录
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https://zenodo.org/record/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.
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.
创建时间：
2025-04-12
