. Author manuscript; available in PMC: 2019 Apr 5.

Published in final edited form as: J Phys Chem B. 2018 Feb 13;122(13):3528–3539. doi: 10.1021/acs.jpcb.7b10734

Table 4.

Interaction Energy (in kcal/mol) for CO–CO and CO···HN Interactions Prior to Conversion from Groups g_CO, g_OH, and g_COH to Other Groups in System gly^a

	to ↓	from →

		g_CO	g_OH	g_COH
CO–CO	g_CO			−1.912
	g_OH	−1.408		−1.680
	g_COH	−1.909
	g_free	−0.877		−1.425
CO···HN	g_CO		−1.143	−0.704
	g_OH			−1.616
	g_COH		−1.622
	g_free		−1.168	−1.302

For other systems, see Figure SI-8.