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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-May-2021	/benchmarking/M06_6_311+Gdp TS_Nidppf2_BrR_HA_trip	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-10908.6524716; Eh
19-Jan-2022	/benchmark-defects-OH Ni(711)-OCCH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.32669338; eV
30-Jun-2020	i45120a	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-187.44154873; eV
30-Sep-2021	/Water/adducts_water/add_ch3oTs ch3oTs-sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1412.45282216; Eh
30-Sep-2021	/Water/adducts_water/add_ch3oTs ch3oTs-sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1373.12680337; Eh
15-May-2020	Mo_6OH_watercluster	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-
15-May-2020	MoO3_3H2O	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
15-May-2020	Mo_2OH_2H2O	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
15-May-2020	Mo_6OH	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
30-May-2021	/benchmarking/B3LYP_D3BJ_6_311+Gdp dppf	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-3259.4997062; Eh

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