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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Jun-2021	/surfaces Pd(111)-In-surf	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-315.43254399; eV
	25-Jun-2024	/Intermediates/Pt/100 C4H10N2_17	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-367.38243822; eV
	25-Jun-2024	/Intermediates/Ag/110 H2O_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	4-Sep-2023	TSM1-7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-908.910094499; Eh
	6-Nov-2020	/Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-A-OH-t-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	Frequencies	DFT	-	-2381.48718213; eV
	6-Nov-2020	/Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-A-O-b-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	Frequencies	DFT	-	-2375.75718875; eV
	16-Jan-2026	/FG_dataset/group2/zn/0001 zn-3813-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-117.89057050; eV
	7-Jun-2024	/Reactivity sphere75-3-OCHCHCOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	19-Mar-2026	/Ta Ta04O12-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.64185413; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH2CH(CH3)2-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-353.68071367; eV

Results 58421-58430 of 104126 (Search time: 0.034 seconds).