Table 1 Ground-state energy for each spin configuration calculated using DFT and CASPT2.

From: Dispersionless orbital excitations in (Li,Fe)OHFeSe superconductors

Spin configuration

DFT (−295.7 keV)

CASPT2 (−298.86 keV)

S = 0

−1.981187 eV

−4.161511 eV

S = 1

−3.609398 eV

−4.271853 eV

S = 2

−5.065212 eV

−5.049349 eV

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