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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Ir/110 C4H9NO2_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-691.24652213; eV
	25-Jun-2024	/Intermediates/Ir/110 CH3NO_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-632.93288845; eV
	25-Jun-2024	/Intermediates/Ag/110 C4H9N_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	5-Sep-2023	/Adsorptions/Cu₂-Zn₅ZrOx/CO₂-Cu₂-Zn₅ZrOx-configurations CO₂-Cu₂-Zn₅ZrOx-conf3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1744.74617642; eV
	25-Jun-2024	/Intermediates/Zn/0001 CH4_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Zn/0001 CH_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	19-Mar-2026	/AsW As01W03O13-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.33187987; Eh
	19-Mar-2026	/AsW As00W01O04-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.79933091; Eh
	26-Aug-2024	geom39_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0298637; Eh
	25-Jun-2024	/Intermediates/Rh/110 C4H10N2_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-583.29843496; eV

Results 28681-28690 of 103542 (Search time: 0.016 seconds).