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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Nov-2024	/Ethene Ethene_Stack_Ordered	Ionut Octavian, Stan	GronOR; 23.00; under active development	NOCI	NOCI-Fragments	-	-1170.49911404; Eh
	9-Sep-2024	/Mecanism_Fig_2 Int_III	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD 6-31G(D,P) GENECP	-1992.98132274; Eh
	9-Sep-2024	/Mecanism_Fig_2 TS_I-III	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	SDD 6-31G(D,P) GENECP	-1992.97148313; Eh
	9-Sep-2024	/Mecanism_Fig_2 Int_I	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD 6-31G(D,P) GENECP	-1534.53113458; Eh
	14-Oct-2024	/Cu_Metal/Cu_111 CO_ads_t_rPBE	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-210.46299427; eV
	14-Oct-2024	/Cu_Metal/Cu_111 CO2_ads	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-269.99538084; eV
	14-Oct-2024	/Cu_Metal/Cu_111 H2_ads	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-253.66369622; eV
	14-Oct-2024	/Cu_Metal/Cu_111 H_ads	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-250.55001368; eV
	17-Feb-2025	Fe4-SKprotonated-O_-6_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7000.20829475; Eh
	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

Results 1441-1450 of 2579 (Search time: 0.001 seconds).