Nature research paper: Delayed fluorescence from inverted singlet and triplet excited states
with the cc-pVDZ basis set. The CASPT2 calculations were performed with the fully internally contracted scheme over the state-averaged complete active space self-consistent field wavefunctions with the active space of 12 electrons and 12 orbitals using the resolution of identity approximation with the auxiliary fitting basis set. The DFT, TDDFT, MP2 and EOM-CCSD calculations were performed using the Gaussian 16 Rev C.01 program. The ADC calculations were performed using the Q-Chem 5.3.0 program.
The synthetic procedures and characterization data of the heptazine molecules are detailed in theSteady-state ultraviolet–visible absorption spectra were recorded on a Shimadzu UV-3600i Plus spectrophotometer. Steady-state PL spectra were acquired on a HORIBA FL3 spectrofluorometer with 370-nm photoexcitation from a Xe arc lamp. The absolute PL quantum yields were determined using a Hamamatsu Photonics C9920 integrated sphere system with 370-nm excitation from a Xe arc lamp.
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