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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Sep-2023	/CuZrOx/Cu-ZrOx-1vac Cu-ZrOx-m1-conf1	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-434.70991074; eV
	19-Mar-2026	/AsW As01W05O19-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-7.90782791; Eh
	19-Mar-2026	/AsW As00W02O08-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.58985221; Eh
	19-Mar-2026	/AsW As00W01O04-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.80180008; Eh
	26-Dec-2022	/mechanism_and_profile/INu INu-2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2049.98360281; Eh
	26-Dec-2022	/mechanism_and_profile/INu INu-2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2050.6002684; Eh
	26-Dec-2022	/mechanism_and_profile/other BaseH	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-371.538570972; Eh
	25-Jun-2024	/Intermediates/Cu/110 C4H10S_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-329.76483321; eV
	25-Jun-2024	/Intermediates/Ni/110 C4H8O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-442.45333098; eV
	16-Jan-2026	/FG_dataset/group2/cu/111 cu-3813-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-235.57434436; eV

Results 27441-27450 of 103542 (Search time: 0.019 seconds).