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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/AsMoW As01Mo07W04O39-2H-iso-14515920	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.29864004; Eh
	19-Mar-2026	/AsMoW As01Mo08W03O39-2H-iso-12113330	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.23329834; Eh
	19-Mar-2026	/AsMoW As01Mo03W03O22-1H-iso-362	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-9.01035261; Eh
	19-Mar-2026	/AsMoW As01Mo02W03O19-0H-iso-3	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-7.82381374; Eh
	16-Jan-2026	/FG_dataset/group3N/pt/111 pt-4bN2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-369.92591512; eV
	16-Jan-2026	/FG_dataset/aromatics/rh/111 rh-4411-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-391.61220938; eV
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-flat-surfaces/RuNi-Ru NiRu-Ru-C7	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-618.18817819; eV
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-flat-surfaces/Ru Ru-C3-C4-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-755.29796480; eV
	8-Aug-2025	Quinoxailine-axial_comple-methylene_down	Ballester, Pablo	TURBOMOLE; 7	Geometry optimization	DFT	def2-SVP	-4139.977828341; Eh
	8-Aug-2025	Quinoxaline_equatorial_complex-methylene_down	Ballester, Pablo	TURBOMOLE; 7	Geometry optimization	DFT	def2-SVP	-4139.932357706; Eh

Results 85751-85760 of 104079 (Search time: 0.053 seconds).