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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-flat-surfaces/RuNi NiRu-C1-C6-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-616.32767163; eV
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ni Ni-C7	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1275.42794108; eV
	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
	2-Jul-2025	/Bulk_structure/WO4_2/phonon phonon	Benzidi, Hind	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex	Single point	DFT	-	-21.81152132; eV
	2-Jul-2025	/Bulk_structure/WO4_2/SCF SCF	Benzidi, Hind	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex	Single point	DFT	-	-13.92569535; eV
	2-Jul-2025	/Bulk_structure/WO3 WO3	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-5032.44575657; eV
	2-Jul-2025	/Bulk_structure/WO4 WO4	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 12:22:38) complex	Single point	DFT	-	-
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo03O14-7H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo03O14-8H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo03O14-6H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-

Results 4921-4930 of 101953 (Search time: 0.006 seconds).