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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/benchmark-CO-adsorption Ni(100)-3x3-BEEF-CO-top	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-305.44282895; eV
	18-Feb-2021	/IsoQuinoline Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.264733944; Eh
	2-Feb-2021	Cu(100)-3sqrt2x3sqrt2-CObCOb-1	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-352.12617866; eV
	28-May-2022	/CuAg Ag(711)-3x3-COCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-153.84757992; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cl ch3cl-cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-960.557003431; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cl ch3cl-cn_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-
	5-Dec-2020	/Defective-Fe-MOF-74 C-DOS	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Single point	DFT	-	-2371.12117851; eV
	18-Feb-2021	/IsoQuinoline Reactive_Complex	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.407625970; Eh
	18-Feb-2021	/IsoQuinoline TS_Peroxo_Break	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.362129381; Eh
	27-Jun-2023	tsE-C3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-1556.30776120; Eh

Results 18051-18060 of 103529 (Search time: 0.011 seconds).