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5CB Gen 4

Generation

Gen 4

Mesogen Data Table

Code	Metal	Binding Energy	Binding Energy Per Unit Area (eV)	Computational Method	Experimental Anchoring	Published	References
PhCN	Au(111)	-0.91		PBE-D3	Planar	Published	10.1021/jacs.9b08057
PhPhCN	Au(111)		-1.19	PBE-D3	Planar	Published	10.1039/D1MH00035G
PhPhCN	1/16 ML Pd on Au(111)		-0.91	PBE-D3	Planar	Published	10.1039/D1MH00035G
PhPhCN	1/4 ML O-covered 1/8 ML Pd on Au(111)		-1.39	PBE-D3	Homeotropic	Published	10.1039/D1MH00035G
PhPhCN	1/4 ML O-covered 1 ML Pd on Au(111)		-2.66	PBE-D3	Homeotropic	Published	10.1039/D1MH00035G
PhPhCN	1/4 ML O-covered Pd(111)		-3.21	PBE-D3	Homeotropic	Published	10.1039/D1MH00035G
PhPhCN	1/4 ML O(ad) Pd (111)		-2.45	PBE-D3	Homeotropic	Published	https://doi.org/10.1002/adma.202309605
PhPhcN	Clean Pd(111)		-2.54	PBE-D3	Planar	Published	https://doi.org/10.1002/adma.202309605
PhPhCN	1/4 ML H(ad) on Pd(111)		-2.13	PBE-D3	Homeotropic	Published	https://doi.org/10.1002/adma.202309605
	1/2 ML H(ad) Pd(111)		-1.23	PBE-D3	Homeotropic	Published	https://doi.org/10.1002/adma.202309605
PhPhCN	3/4 ML H(ad) Pd(111)		-0.83	PBE-D3	Planar	Published	https://doi.org/10.1002/adma.202309605
PhPhCN	1 ML H(ad) Pd(111)		-0.61	PBE-D3	Planar	Published	https://doi.org/10.1002/adma.202309605

Experimental Structures

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