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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/HCl opt_HCl	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	-	aug-cc-pVTZ; cc-pVTZ/C	-460.10746071; Eh
	26-Aug-2025	/funcionais/lpno/sp_lpno_geomb3lyp/SH opt_SH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	-	aug-cc-pVTZ; cc-pVTZ/C	-398.14527962; Eh
	16-Jan-2026	/FG_dataset/group3N/pd/111 pd-25N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-286.71149432; eV
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ru Ru-C1-C6-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-755.23269793; eV
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ru Ru-C1-C6	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1893.68546879; eV
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ru Ru-C7	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1893.45403216; eV
	19-Mar-2026	/PMo P00Mo02O08-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.50313465; Eh
	19-Mar-2026	/PMo P01Mo00O04-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.72047501; Eh
	19-Mar-2026	/PMo P00Mo03O10-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.19077605; Eh
	26-Aug-2025	/funcionais/lpno/Cl2 opt_se-met_2Cl	Dias da Silva, Gabriela	Orca; 3.0.1; RELEASE	Geometry optimization	-	aug-cc-PVTZ; cc-pVTZ/C	-3398.17204658; Eh

Results 85771-85780 of 104079 (Search time: 0.051 seconds).