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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/AsMoW As01Mo05W06O39-0H-iso-23975293	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.40154878; Eh
	25-Jun-2024	/Intermediates/Ir/100 C4H10N2_8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-488.34010509; eV
	25-Jun-2024	/Intermediates/Ir/100 C4H10N2_7	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-487.76233239; eV
	25-Jun-2024	/Intermediates/Rh/100 C4H10O_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-405.97318158; eV
	25-Jun-2024	/Intermediates/Pd/100 C8H6S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-338.25602323; eV
	8-Jan-2025	/Heptane-cleavage/RuNi-d RuNi-d-C3allyl-C1-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1475.02036955; eV
	21-Jan-2025	OI_CH3CN	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-TZVP	-6084.960558163; Eh
	7-Jan-2025	/Bulks Ni-fcc	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	7-Jan-2025	/Bulks Ni-hcp	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_158 disp_158	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.62054836; eV

Results 83411-83420 of 104124 (Search time: 0.057 seconds).