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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/amidines/gas 4aZc	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-89.88367801; eV
	7-Jun-2024	/Benchmark_adcluster_sites 3-6A-on111-ensemble_fixed-CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	7-Jun-2024	/Benchmark_adcluster_sites 3-6A-on100-ensemble_fixed-CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	7-Jun-2024	/Benchmark_adcluster_sites 3-6A-on100-adcluster_fixed-CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	7-Jun-2024	/Benchmark_adcluster_sites 4-5A-on100-adcluster_fixed-CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	19-Mar-2026	/PTaW P00Ta02W04O21-2H-iso-13	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.53322618; Eh
	19-Mar-2026	/AsW As01W09O31-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.90127577; Eh
	19-Mar-2026	/AsW As00W02O07-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.06014207; Eh
	26-Dec-2022	/Redox DIPEA	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-371.063738232; Eh
	25-Jun-2024	/Intermediates/Rh/110 C3H8N2_9	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-566.35335986; eV

Results 27401-27410 of 103542 (Search time: 0.017 seconds).