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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Oct-2024	/Cu_Metal/Cu_111/CO2_Vert_Scan d260	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-269.85761709; eV
	14-Oct-2024	/Cu_Metal/Cu_111/CO2_Vert_Scan d300	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-269.88972354; eV
	14-Oct-2024	/Cu_Metal/Cu_111 CO_ads_h_rPBE	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-210.59251382; eV
	14-Oct-2024	/Cu_Metal/Cu_111 CO_ads_h	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-262.76884472; eV
	14-Oct-2024	/Cu_Metal/Cu_111 CO_ads_t	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-262.60127281; eV
	31-Mar-2025	/P2W15Mo3_X P2W15Mo3_X_3Mo-O(H)-Wbelt_2Wbelt-O(H)-Wbelt_sing_10e	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6578.16579366; Eh
	18-Dec-2025	I1-Obridge	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP GEN	-1991.68194769; Eh
	17-Feb-2025	Fe4-SK-OH_-6_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7000.19016215; Eh
	5-Dec-2024	UTHJ_UN@C2(13)-C84	Rosello, Yannick	ADF; 2019; 306	Single point	PBE PBE0 == Not Default ==	TZP	-34.21114946; 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 1721-1730 of 2835 (Search time: 0.001 seconds).