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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Jul-2025	/Bulk_structure/H2O H2O	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-14.42750784; eV
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-flat-surfaces/RuNi-Ru NiRu-Ru-C1-C6	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-618.24082129; eV
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-flat-surfaces/RuNi-Ru NiRu-Ru-C3-C4	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-618.03109229; 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
	26-Aug-2025	/funcionais/m06/Cl2 opt_se-met_2Cl	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	6-311+g(d)	-3401.30280751; Eh
	26-Aug-2025	/funcionais/m06/OH opt_OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	6-311+g(d)	-75.77360017; Eh
	26-Aug-2025	/funcionais/m06/SH opt_SH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	6-311+g(d)	-398.80545418; Eh
	8-Aug-2025	TS	Ballester, Pablo	TURBOMOLE; 7	Geometry optimization TS	DFT	def-SV(P)	-4139.275243503; Eh
	26-Aug-2025	/funcionais/m06/Cl opt_Cl	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	DFT	6-311+g(d)	-460.26413449; Eh

Results 3821-3830 of 101953 (Search time: 0.005 seconds).