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Searched defs:orbitalEnergies (Results 1 – 2 of 2) sorted by relevance

/dports/science/rdkit/rdkit-Release_2021_03_5/External/YAeHMOP/
H A DEHTTools.h34 std::unique_ptr<double[]> orbitalEnergies; member
/dports/science/openbabel/openbabel-3.1.1/src/formats/
H A Dmopacformat.cpp91 vector<double> orbitalEnergies; in ReadMolecule() local