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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Sep-2021	/DCM/TS_DCM ch3sch3-nh2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-534.064416150; Eh
30-Sep-2021	/DCM/TS_DCM ch3nh2-cf3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-433.646389173; Eh
27-Jul-2021	Nb10O28_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-13.12227081; Eh
27-Jul-2021	Nb05O14_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-6.49207788; Eh
27-Jul-2021	Nb10O28_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-13.13064952; Eh
18-Oct-2020	Cu(111)-E-009	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-47.80798671; eV
18-Oct-2020	Cu(111)-E-010	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-47.80885862; eV
18-Oct-2020	Cu(111)-E-008	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-47.80722469; eV
27-Jul-2021	Nb2O7_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-3.29641571; Eh
27-Jul-2021	NbO5_5H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-2.43910554; Eh

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