Single-atom catalysis in space: Computational exploration of Fischer–Tropsch reactions in astrophysical environments

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Table A.2

Collected relative energies for the different spin states of the Fe²⁺ atom in the SiO₂ molecular cluster.

Structure	M062X-D3	MPWB1K-D3(BJ)	PW6B95-D3(BJ)	ωB97X-D3	CCSD(T)
Fe²⁺@SiO₂ (S)	67.84	24.60	47.67	48.86	58.04
Fe²⁺@SiO₂ (T)	49.98	17.59	38.44	56.29	43.68
Fe²⁺@SiO₂ (Q)	0.00	0.00	0.00	0.00	0.00

Notes. Energies are in kcal mol⁻¹ , spin states considered are singlet (S), triplet (T), and quintet (Q) multiplicities using as 0th reference energy the ground state (Q multiplicity). The energies are calculated at the M062X-D3, MPWB1K-D3(BJ), PW6B95-D3(BJ), ωB97X-D3, and CCSD(T) levels of theory.

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