. 2024 Jul 3;8(7):1349–1358. doi: 10.1021/acsearthspacechem.4c00040

Table 5. Comparison of the C₂H + HNCO → C₂H₂ + NCO Abstraction at Different Levels of Theory^a.

	ΔH^⧧	ΔH_r	R_CH	R_NH	θ_CHN
Chen and Ho^b	6.23	–21.79	1.644	1.071	129.29
this work^c	2.19	–22.05	1.500	1.096	117.77

Enthalpies are given in kcal mol^–1; bond distances are given in Å; and angles are given in degrees.

CCSD(T)/6-31++G**//B3LYP/6-31++G**.

CCSDT(Q)/CBS//CCSD(T)-F12a/cc-pVTZ-F12.

Table 5. Comparison of the C2H + HNCO → C2H2 + NCO Abstraction at Different Levels of Theorya.