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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2025	/funcionais/lpno/sp_lpno_geomb3lyp/H2S opt_H2S	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	-	aug-cc-pVTZ; cc-pVTZ/C	-398.71372403; Eh
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo04O13-2H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo04O18-6H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo04O13-1H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo04O13-0H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	16-Jan-2026	/FG_dataset/group3N/pd/111 pd-25N2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-286.31018952; eV
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-stepped-surfaces/RuNi-Ru NiRu-Ru-C1-C6	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1473.28699635; eV
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-stepped-surfaces/RuNi-Ru NiRu-Ru-C7	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1473.28699635; eV
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ru Ru-C3-C4-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1893.54545382; eV
	26-Aug-2025	/funcionais/lpno/SH opt_SH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	-	aug-cc-PVTZ; cc-pVTZ/C	-398.14527962; Eh

Results 82671-82680 of 104124 (Search time: 0.051 seconds).