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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Jul-2020	Mo4O13_0H_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-5.23750523; Eh
24-Jul-2020	Mo_6OH	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
19-Jan-2022	/benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-PBE-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-374.64803901; eV
19-Jan-2022	/benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-BEEF-Clean	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-294.03778506; eV
28-May-2022	/CuAg Ag(711)-3x3-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-138.08608470; eV
30-Sep-2021	/DCM/adducts_DCM/add_ch3oh ch3oh-nhcho_6311+Gd_ch2cl2sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-285.216213873; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-389.145880687; Eh
24-Jul-2020	Mo4O13_2H_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-5.13744638; Eh
24-Jul-2020	2H2O_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-1.05685955; Eh
24-Jul-2020	H2O_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-0.52588766; Eh

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