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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo05O17-0H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ni Ni-C1-C6	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1275.11118625; eV
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ni Ni-C3-C4	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1275.85632880; eV
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ni Ni-C1-C6-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-1273.50529410; eV
	26-Aug-2025	/funcionais/lpno/sp_lpno_geomb3lyp/intermediario_OH opt_intermediario_OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	-	aug-cc-pVTZ; cc-pVTZ/C	-2554.35435080; Eh
	26-Aug-2025	/funcionais/lpno/sp_lpno_geomb3lyp/OH opt_OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	-	aug-cc-pVTZ; cc-pVTZ/C	-75.41211660; Eh
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo03O10-2H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo02O10-8H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo03O10-1H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo03O10-0H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-

Results 3481-3490 of 101944 (Search time: 0.005 seconds).