. 2023 Jun 24;3(7):1800–1819. doi: 10.1021/jacsau.3c00186

Table 1. Computed Total Energies (au) for the Ground State and Excitation Energies (eV)^a.

	S₀ (au)		S₁			S₁
molecule^b	MSDFT	ΔE_KS	MSDFT	TDDFT	exp^c	MSDFT	TDDFT	exp^c
naphthalene	–385.76533	0.00000	4.75	4.78	4.7	4.81	4.89	3.97
pentacene	–846.54223	0.00000	2.25	2.32	2.3	3.29	3.47
PCA	–845.54485	–0.00007	5.25	5.29	5.08	5.83	5.83	6.41
TCNE	–447.41678	0.00000	4.75	4.85	4.75, 4.84	5.21	5.06	5.67
t-DME	–307.51100	–0.00015	6.71	6.71	6.2	7.08	6.91
c-DME	–307.50997	–0.00028	6.39	6.42	6.16	6.82	6.73
MVE	–193.03249	–0.00043	7.06	7.19	6.48	7.44	7.42	9.6
Me₂C=O	–193.07551	–0.00055	4.47	4.20	4.38	7.90	8.27	6.35
Me₂C=O (S₁)	–193.04394	–0.00197	2.94	2.90	3.06	6.27	6.75
pentacene (S₁)	–846.53459	0.00000	1.85	1.89		2.91	3.33

The Minnesota M06-2X density functional is used both in NOSI and TDDFT calculations. Relative energy given in electron volts (eV) between results from MSDFT-NOSI and KS-DFT, ΔE_KS = E_NOSI – E_KSDFT. This is a reasonable indicator of possible double counting of electron correlation for single-reference molecules.

PCA: para-chloromethyl anisole, TCNE: tetracyanoethylene, MVE: methyl vinyl ether, DME: 1,2-dimethoxyethene.

References (115−120).

Table 1. Computed Total Energies (au) for the Ground State and Excitation Energies (eV)a.

Table 1. Computed Total Energies (au) for the Ground State and Excitation Energies (eV)^a.