Fig. 13. Computed37 and measured241,242S0 for H2 + Al(110). S0 computed with the NBOMS model, and as computed with the NBOMS model but also corrected for quantum dynamical effects, are compared to experimental values. The blue horizontal lines and numbers (kcal mol−1) indicate the energy distance between the measured S0 and the S0 computed with the NBOMS model corrected for nuclear quantum effects. Figure taken from ref. 37 (https://doi.org/10.1021/acs.jpclett.3c02972). Further permission requests to be directed to the ACS.
