. 2020 Sep 1;5(36):23201–23218. doi: 10.1021/acsomega.0c02976

Table 4. Calculated Electronic Activation Energies E_a, Enthalpies ΔH, Gibbs Free Energies ΔG, and Entropy ΔS of SIQPs (C = 1.5 mmol) in J/mol Relative to Corresponding Reagents.

	slope	A	E_a	ΔG	ΔH	ΔS	ME^a ^a	dipole (D)^a
SIPQ I	–1.3576	0.26	25.99	–1530.58	–5689.41	–33.08	70.26	15.51
SIPQ II	–0.3483	2.05	6.66	–1783.78	–5708.74	–32.23	68.78	16.02
SIQP III	–0.5443	1.08	10.42	–205.75	–5704.98	–37.51	78.04	15.48

Minimum energy (ME) (kcal/mol) and dipole moment (D) were calculated by MM₂.

Table 4. Calculated Electronic Activation Energies Ea, Enthalpies ΔH, Gibbs Free Energies ΔG, and Entropy ΔS of SIQPs (C = 1.5 mmol) in J/mol Relative to Corresponding Reagents.