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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
12-Feb-2019	sa-CuIr-2213	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-206.85181208; eV
10-Jan-2020	HC_Br_PM6_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.280420448706; Eh
8-Jan-2020	/OER/2upfetop m	Zhou, Yecheng	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-773.81221359; eV
15-May-2020	H2Mo6O20	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
15-May-2020	HMo6O20	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
15-May-2020	Mo6O20	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
15-May-2020	H3O	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
19-Jan-2022	/benchmark-defects-OH Ni(711)-OCCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-339.97988668; eV
10-Jan-2020	HC_OCO2_n1_PM6_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.286369386816; Eh
28-May-2022	/CuAg Cu(100)-3x3-Ag-5-OH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-134.81590607; eV

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