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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Sep-2024	/Mec_Figure-S10_S2-triplet s2-2-singlet-int1o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	6-31G(D,P) GEN	-1217.94005383; Eh
	9-Sep-2024	/Mec_Figure-S10_S2-triplet s2-2-ts1n	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UwB97XD	6-31G(D,P) GEN	-1217.86175039; Eh
	9-Sep-2024	/Mec_Figure-S10_S2-triplet s2-2-ts1o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UwB97XD	6-31G(D,P) GEN	-1217.87767244; Eh
	9-Sep-2024	/Mec_Figure-S10_S2-triplet s2-2-ts2o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UwB97XD	6-31G(D,P) GEN	-1217.87784590; Eh
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-triplet-INT1o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	6-31G(D,P) GEN	-3606.94058522; Eh
	9-Sep-2024	/Mec_Figure-S10_S2-triplet s2-2-int1o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	6-31G(D,P) GEN	-1217.88723136; Eh
	9-Sep-2024	/Mec_Figure-S10_S2-triplet s2-2-int3o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	6-31G(D,P) GEN	-1217.90672177; Eh
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-triplet-TS1o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UwB97XD	6-31G(D,P) GEN	-3606.90096380; Eh
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-triplet-INT2o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	GEN	-3606.94146329; Eh
	9-Sep-2024	/Sulfure_activation_structures s8_triplet-open	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	6-31G(D,P) GEN	-3185.32105550; Eh

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