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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Dec-2021	/BindingMode/Common Hf-OH	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
1-Mar-2022	Ru-3O-2Ce3-28_36	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-860.51040814; eV
1-Mar-2022	Ru-3O-2Ce3-31_36	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-860.71981549; eV
28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1821-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1403.44715022; eV
22-Dec-2021	/MainMechanism/Ti Int2	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-19.43036894; Eh
22-Dec-2021	/MainMechanism/Ti Int3	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-19.42906291; Eh
22-Dec-2021	/LigandCoordination/Hf Int3-OSMe2	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
22-Dec-2021	/BindingMode/Common Ti-OR-tBu	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
22-Dec-2021	/BindingMode/Hf in_HOOH_Me	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-
22-Dec-2021	/LigandCoordination/Hf Int3	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-

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