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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
28-Jul-2021	NbO4_3H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-1.91474693; Eh
28-Jul-2021	NbO4_4H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-1.86224607; Eh
27-Jun-2023	tsZ-F3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1819.00575256; Eh
27-Jun-2023	tsE-D3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1364.56783835; Eh
2-Mar-2021	/Tungsten/W1O6_6H W1O6_6H	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-
30-Sep-2021	/Water/TS_water ch3hcooo-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-703.213563824; Eh
30-Sep-2021	/Water/TS_water ch3hcooo-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-419.538565554; Eh
1-Jun-2022	PtCl_3xN5	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1306.51174531; eV
22-Feb-2021	hh_nch4	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-657.56283230; eV
22-Feb-2021	hh_frq_nch3	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-653.68773819; eV

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