FAIR Data table. Computed relative free energies of cyclic chiral lactols

3D: Show Hide Print

FAIR Data table.^a Computed relative free energies of cyclic chiral lactols

System	isomer^b	ΔΔG₂₉₈	Non-covalent- interactions^c	PID^d
1	(R,S), N eq	0.00	NCI	5079
	(R,S), N ax	4.80	NCI	5077
	(S,S), N eq	4.49	NCI	5083
	(S,S), N ax	10.95	NCI	5082
2	(R,S,S), methyl axial, N eq	7.49	NCI	5103
	(R,S,S), methyl equatorial, N ax	6.09	NCI	5097
	(R,R,S), methyl equatorial, N eq	0.0	NCI	5090
	(R,R,S), methyl axial, N ax	8.62	NCI	5087
3	(S,R,S), methyl axial, N eq	2.82	NCI	5085
	(S,R,S), methyl equatorial, N axial	+4.73	NCI	5086
	(S,S,S), methyl equatorial, N eq	0.0	NCI	5092
	(S,S,S), methyl axial, N ax	12.28	NCI	5096
4	(S,R,R,R,S)	2.86	NCI	5104
5	(R,S,S,S,S)	0.00	NCI	5094
^aThis FAIR table has a DOI 10.14469/hpc/5099. ^bInvoke hyperlink to load 3D-coordinates from data repository for a B3LYP+GD3BJ/Def2-TZVPP/SCRF=chloroform model. ^cNon-covalent-interaction surface. Colour code: blue=highly stabilizing, green=weakly stabilizing, yellow=weakly destabilising. ^dRDM (Research data management) persistent identifier for full dataset, resolved as e.g. https://doi.org/10.14469/hpc/5082