Binding Energy Distributions of Nitrogen- and Sulphur-bearing Species on Amorphous Solid Water Ice

Abstract Binding energy (BE) distributions for ten nitrogen- and sulfur-bearing species on amorphous solid water are presented, computed on fifteen 12-molecule clusters (2096 binding sites) at the ω B97X-V/def2-TZVP level with counterpoise and zero-point vibrational energy corrections. Mean BEs range from 677 K for N 2 to 3617 K for NH 3 ; the N-bearing species span almost this full range, whereas the S-bearing species lie between 1326 and 3082 K. NH 3 , HNCO, and CH 3 SH show distinct secondary binding modes in which their dominant H-bond is lost. Sulfur accepts H-bonds readily in H 2 S and CH 3 SH. Together with previously computed O-bearing species on the same clusters, these distributions provide reference data for testing machine learning models of BEs on species unseen in training.