Supporting Information
收藏DataCite Commons2025-12-09 更新2026-01-12 收录
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资源简介：
Energy profiles of dynamic processes in organolithium aggregates. Phenyllithium and methyllithium dimers dissociation.
Descriptors of C-Li bond along the bond path for MeLin
Descriptors of C-Li bond in critical point (3, −1) for MeLin
Descriptors of C-Li bond along the bond path for t-BuLin
Descriptors of C-Li bond in critical point (3, −1) for t-BuLin
Descriptors of C-Li bond along the bond path for PhLin
Descriptors of C-Li bond in critical point (3, −1) for PhLin.
Correlation analysis of C-Li bond descriptors.
Dimensionality reduction methods (PCA, t-SNE, UMAP)
Linear Discriminant Analysis (LDA)
LDA summary
ML - confusion matrices for three classification tasks
ML - Descriptor count and bootstrap iterations vs classification accuracy
Bar plots of descriptor selection frequency (feature importance) for nucleophile type, aggregation degree, and C-Li bond type classification using the decision tree method with bootstrap aggregation
提供机构：
AIP Publishing
创建时间：
2025-12-09
