. 2022 Dec 23;8(1):1476–1485. doi: 10.1021/acsomega.2c06910

Table 6. Virtual Frequency Energy and Bond Length Data of Each Reaction Stagnation Point in the Oxidation Process of the −CH₂–CH₂–ĊH₂ Structure.

structure name	virtual frequency (cm^–1)	energy (Hartree)	atomic relationship	bond length (Å)
R	none	–499.6885	R(3,12)	1.501
			R(12,15)	1.537
			R(15,18)	1.489
TS1	–111.33	–499.6593	R(3,12)	1.511
			R(12,15)	1.559
			R(15,18)	1.513
TS2	–26.53	–499.6505	R(3,12)	1.508
			R(12,15)	1.551
			R(15,18)	1.488
IM1	none	–499.7622	R(3,12)	1.510
			R(12,15)	1.561
			R(15,18)	1.513

Table 6. Virtual Frequency Energy and Bond Length Data of Each Reaction Stagnation Point in the Oxidation Process of the −CH2–CH2–ĊH2 Structure.