. 2021 Dec 13;6(50):34661–34674. doi: 10.1021/acsomega.1c05063

Table 1. Comparison of Heats of Formation (at 298 K, in kcal/mol) of All Structures Related to the Title Reaction^a with Literature Data^b.

species	ΔH_298K	species	ΔH_298K
C₃H₃ (propargyl radical)	83.56 (84.02 ± 0.39^b)	T0P1	24.05
HNCO (isocyanic acid)	–29.12 (−28.45 ± 0.37^b)	T0P2	21.79
IS1	–0.45	T1/5	59.72
IS2	6.82	T1/6	51.19
IS3	3.57	T1P3	81.70
IS4	12.33	T1P4	71.68
IS5	21.09	T11P5	58.19
IS6	37.81	T2/10	44.29
IS7	35.25	T2/9	52.45
IS8	34.37	T4/11	47.30
IS9	2.69	T9P6	62.01
IS0	–12.30	H₂CCCH₂	45.02 (45.43 ± 0.32^b)
IS11	–4.14	HCCCH₃	43.52 (44.38 ± 0.32^b)
T0/1	25.53	NCO	30.83 (30.44 ± 0.38^b)
T0/2	22.89	H₂O	–60.15 (−57.80 ± 0.03^b)
T0/3	23.22	NH₂	44.33 (44.47 ± 0.15^b)
T0/4	22.39	COH	–25.67 (−26.42 ± 0.03^b)
T0/7	96.43	CO	51.78 (52.10 ± 0.70^b)
T0/8	99.70

This work calculated at the CCSD(T)/CBS(T,Q,5)//B3LYP/6-311++G(3df,2p) level of theory.

Values collected from active thermochemical tables (ATcT).^67,68

Table 1. Comparison of Heats of Formation (at 298 K, in kcal/mol) of All Structures Related to the Title Reactiona with Literature Datab.