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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-singlet-int1o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-1217.88318809; Eh
	9-Sep-2024	/Mec_Figure-S10_S2-triplet s2-singlet-ts1n	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-1217.85192817; Eh
	9-Sep-2024	/Mec_Figure-S10_S2-triplet s2-singlet-ts1o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-1217.85999853; 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
	17-Feb-2025	Fe4-SKprotonated-OH2_-5_21	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7001.32987018; Eh
	17-Feb-2025	Fe4-SKprotonated-OH_-6_21	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7000.87921735; Eh
	17-Feb-2025	Fe4-SK-O_-7_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-6999.75496445; Eh
	5-Dec-2024	UIND_UN@C2(13)-C84	Rosello, Yannick	ADF; 2019; 306	Single point	PBE PBE0 == Not Default ==	TZP	-34.16320889; Eh

Results 1451-1460 of 2579 (Search time: 0.001 seconds).