Table 3. Singlet Fission Energies (in eV), E_SF, for the PDI Dimers (with R₁ = H) for Which the Crystal Structure Is Available.

	NOCI(x)
	x = CASSCF	x = CASPT2-0.25	x = CASPT2-0	x = SC-NEVPT2	x = PC-NEVPT2
EP	0.16	0.41	–0.16	0.04	0.03
MO	0.26	0.48	–0.14	0.18	0.17
C1	0.38	0.60	0.04	0.26	0.26
C3–I	0.40	0.65	–0.06	0.27	0.26
C3–II	0.49	0.78	–0.02	0.38	0.37
C7	0.45	0.68	–0.06	0.35	0.35
C8	0.43	0.63	–0.11	0.36	0.36
monomer	0.19	0.59	–0.19	0.16	0.15