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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Sep-2023	TSR5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-908.812387495; Eh
	5-Dec-2020	/Pristine-Fe-MOF-74 B-AFM-DOS	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Single point	DFT	-	-1210.42341291; eV
	5-Dec-2020	/Defective-Fe-MOF-74 D-DOS	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Single point	DFT	-	-2370.99766971; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-het-a-in2o3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1118.61569403; eV
	7-Jun-2024	/Reactivity sphere75-5-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	/VW V01W09O31-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-13.18721378; Eh
	18-Feb-2021	/IsoQuinoline TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.518277338; Eh
	18-Feb-2021	/IsoQuinoline Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.540750508; Eh
	28-May-2022	/CuAg Cu(711)-3x3-CH-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-196.52780461; eV
	28-May-2022	/CuAg Cu(711)-3x3-CHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-187.68460995; eV

Results 18061-18070 of 103529 (Search time: 0.011 seconds).