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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Dec-2024	add-preTS-3e	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-1845.07724095; Eh
	13-Dec-2024	zn-cl_cyclam	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ CC-PVDZ GEN	-1963.20029528; Eh
	13-Dec-2024	ligand-2e_M1	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	CC-PVDZ GEN	-1437.43014815; Eh
	13-Dec-2024	ligand-2e_M3	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	CC-PVDZ GEN	-1437.40383424; Eh
	13-Dec-2024	ligand-1e	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	CC-PVDZ GEN	-1437.38737161; Eh
	13-Dec-2024	ligand	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-1437.31111485; Eh
	7-Jan-2025	/Heptane-cleavage/RuNi RuNi-C1-C5H-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-1451.04592224; eV
	16-Jan-2026	/FG_dataset/aromatics/os/0001 os-5601-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-586.93912695; eV
	7-Jan-2025	/Heptane-cleavage/RuNi RuNi-C3allyl-C1	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	7-Jan-2025	/Heptane-cleavage/RuNi RuNi-C1-C5H	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-

Results 84001-84010 of 104124 (Search time: 0.049 seconds).