. 2023 Nov 15;127(47):9944–9958. doi: 10.1021/acs.jpca.3c04975

Table 1. Relative Energies (in eV) with Respect to the S₀ State for the PDI Monomers with Different R₁-Substituents Calculated by CASSCF(8,8), CASPT2-0.25, CASPT2-0, SC-NEVPT2, and PC-NEVPT2 Applying Basis 2 (See Text).

	CASSCF(8,8)	CASPT2-0.25	CASPT2-0	SC-NEVPT2	PC-NEVPT2
R₁ = H
S₁	4.30	2.58	1.79	1.92	1.79
T₁	2.29	1.58	0.80	1.04	0.97
D⁺	7.84	7.60	7.22	7.08	7.01
D^–	–1.02	–2.30	–2.62	–2.80	–2.86
R₁ = methyl
S₁	4.28	2.56	1.77	1.90	1.77
T₁	2.27	1.58	0.79	1.04	0.97
D⁺	7.67	7.45	7.06	6.93	6.86
D^–	–0.91	–2.19	–2.52	–2.69	–2.74
R₁ = ethyl
S₁	4.28	2.55	1.76	1.89	1.76
T₁	2.27	1.57	0.79	1.04	0.97
D⁺	7.64	7.41	7.02	6.89	6.82
D^–	–0.90	–2.18	–2.51	–2.69	–2.74
R₁ = ethylphenyl
S₁	4.28	2.54	1.74	1.88	1.75
T₁	2.27	1.57	0.78	1.03	0.96
D⁺	7.66	7.42	7.0 3	6.91	6.83
D^–	–0.98	–2.27	–2.59	–2.77	–2.82

Table 1. Relative Energies (in eV) with Respect to the S0 State for the PDI Monomers with Different R1-Substituents Calculated by CASSCF(8,8), CASPT2-0.25, CASPT2-0, SC-NEVPT2, and PC-NEVPT2 Applying Basis 2 (See Text).