kefisher98/IP_EA_deltaSCF: Ionization Potential, Electron Affinity, and Delta SCF for Small Organic Molecules
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资源简介：
Ionization potential, electron affinity, and delta SCF for small organic molecules selected from the ANI-1 data set. Properties are calculated with 24 different density functional approximations as well as CCSD(T).
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Zenodo创建时间：
2023-11-29
