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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Sep-2021	/Water/TS_water ch3hcooo-cn-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-397.245004758; Eh
27-Jul-2021	Nb04O12_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-5.59811846; Eh
27-Jul-2021	Ta04O12_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-5.63759485; Eh
22-Feb-2021	surface_hdin	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.95333035; eV
30-Sep-2021	/Water/TS_water ch3hcooo-c6h5-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-536.027812581; Eh
30-Sep-2021	/Water/TS_water ch3hcooo-och2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-458.866783113; Eh
30-Sep-2021	/Water/TS_water ch3hcooo-nhcho-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-473.734502837; Eh
30-Sep-2021	/Water/TS_water ch3hcooo-ooh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-455.396294016; Eh
27-Jul-2021	Nb10O28_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-13.10047714; Eh
27-Jul-2021	Nb5O16_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-7.52311255; Eh

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