@article{abella:hal-03268336,
TITLE = {Why is the Energy of the Singly Occupied Orbital in Some Radicals below the Highest Occupied Orbital Energy?},
AUTHOR = {Abella, Laura and Crassous, Jeanne and Favereau, Ludovic and Autschbach, Jochen},
URL = {https://hal.science/hal-03268336},
JOURNAL = {Chemistry of Materials},
PUBLISHER = {American Chemical Society},
VOLUME = {33},
NUMBER = {10},
PAGES = {3678-3691},
YEAR = {2021},
MONTH = May, DOI = {10.1021/acs.chemmater.1c00683},
KEYWORDS = {Ionization ; Electrical energy ; Energy ; Quantum mechanics ; Chemical calculations},
PDF = {https://hal.science/hal-03268336/file/Abella_et%20al_2021_Why%20is%20the%20Energy%20of%20the%20Singly%20Occupied%20Orbital_accepted.pdf},
HAL_ID = {hal-03268336},
HAL_VERSION = {v1},
}