. 2022 Dec 30;127(1):142–152. doi: 10.1021/acs.jpca.2c07414

Table 3. Isotope Specific Binding Energies (E₀) as Computed from the DBRM Fit to the Experimentally Derived Rate Constants^a.

	HCOOH	HCOOD	DCOOH	DCOOD
E₀/eV	0.642	0.638	0.647	0.643
ZPE_g – ZPE_ad/meV	3.7	–0.4	8.0	4.3

The error bars are the 1σ confidence interval. The partition function is evaluated using DFT PBE-TS as provides the binding energy in closest agreement to the experiment. The classical binding energy of formic acid is D_e = 0.639 ± 0.008 eV, which is uniform for all isotopologues.

Table 3. Isotope Specific Binding Energies (E0) as Computed from the DBRM Fit to the Experimentally Derived Rate Constantsa.

Table 3. Isotope Specific Binding Energies (E₀) as Computed from the DBRM Fit to the Experimentally Derived Rate Constants^a.