Table 1. Binding energy and Gibbs free energy of binding in kcal mol⁻¹ for different clusters. ΔE_bind,DFT: computed by DFT using the ωB97X-D4 method with the aug-cc-pVTZ basis set (basis set superposition error (BSSE) corrected results in square brackets). ΔE_bind,DLPNO: DLPNO/CCSD(T) single point energies computed at the DFT optimized geometries. ΔE_{bind,empirical}: computed by MD simulations at T = 5 K using empirical force fields in LAMMPS. For comparison some literature values are also provided. Unless otherwise noted ΔG is calculated at T = 300 K and P = 1 atm.

System	ΔEbind,empirical	ΔEbind,DFT	ΔEbind,DLPNO	ΔGbind,DFT	Literature: ΔHbind	ΔGbind
Catechol·NO3−	−27.3	−28.4[−28.1]	−29.5	−16.6(11.4a)	−26.2c	−14.1c
Resorcinol·NO3−	−24.9	−25.6[−25.3]	−27.0	NA	−23.1c	NA
Hydroquinone·NO3−	−20.3	−22.7[−22.5]	−23.6	NA	−21.7c	NA
4-Nitrophenol·NO3−	−29.3	−31.3[−31.0]	−31.5	NA	−31.1d	−22.1d
HNO3·NO3−	−29.4	−29.8[−29.5]	−29.2	−21.3(28.8b)	−29.7e	−21.5e

^a T = 1000 K.

^b T = 1600 K.

^cRef. 13.

^dRef. 11.

^eRef. 8.