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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Jul-2024	/Ni_111_adat CH+H2O+H	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-952.20246103; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Ethanethial/top_Obr config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1117.74346230; eV
	26-Aug-2024	geom51_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0228565; Eh
	26-Aug-2024	geom0_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.0738196; Eh
	9-May-2024	/Pd/BS2/PMe3 A1	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-3395.1459679; Eh
	9-May-2024	/Pd/BS2/PMe3 A2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-3395.1829783; Eh
	9-May-2024	/Pd/BS2/PMe3 A3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-1305.3092472; Eh
	9-May-2024	/Pd/BS2/PMe3 A0	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-1050.4306686; Eh
	9-May-2024	/Pd/BS2/PMe3 RETS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-1052.6553811; Eh
	18-Jun-2024	/Transition_states/Cd/0001 2325-2224	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 73321-73330 of 104128 (Search time: 0.044 seconds).