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Searched refs:en_kcal_per_mole (Results 1 – 3 of 3) sorted by relevance

/dports/science/openbabel/openbabel-3.1.1/src/formats/
H A Dpwscfformat.cpp278 double en_kcal_per_mole = enthalpy; in ReadMolecule() local
282 snprintf(tag, BUFF_SIZE, "%f", en_kcal_per_mole); in ReadMolecule()
H A Dgulpformat.cpp359 double en_kcal_per_mole = enthalpy_eV * EV_TO_KCAL_PER_MOL; in ReadMolecule() local
361 snprintf(tag, BUFF_SIZE, "%f", en_kcal_per_mole); in ReadMolecule()
H A Dvaspformat.cpp556 double en_kcal_per_mole = enthalpy_eV * EV_TO_KCAL_PER_MOL; in ReadMolecule() local
558 snprintf(tag, BUFF_SIZE, "%f", en_kcal_per_mole); in ReadMolecule()