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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2024	/Ni_211 Ni-CO2	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-656.63171395; eV
	23-Jul-2024	/Ni_211 Ni-CO	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-649.96450659; eV
	26-Aug-2024	geom0_nox_w9_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1011.7741787; Eh
	9-May-2024	/Pd/BS1/NHC_CF3 OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-3831.29739899; Eh
	9-May-2024	/Pd/BS1/NHC_CF3 A4	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1491.51409542; Eh
	9-May-2024	/generics/BS2 NHC_CF3	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	GEN	-900.6529075; Eh
	9-May-2024	/generics/BS2 PhBOH_3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-484.4278376; Eh
	9-May-2024	/generics/BS2 PhBr	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	GEN	-2805.9340461; Eh
	9-May-2024	/generics/BS2 PMe3	Jover Modrego, Jesús	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-461.1898586; Eh
	9-May-2024	/generics/BS2 NHC	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	GEN	-304.9372727; Eh

Results 71561-71570 of 104445 (Search time: 0.048 seconds).