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ceria_coupling

Calculation database for the paper: Coupling Metal and Support Redox Terms in Single-Atom Catalysts

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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-246

This dataset derived results are published in:

Manuscript title: Coupling Metal and Support Redox Terms in Single-Atom Catalysts

Journal: J. Phys. Chem. C

DOI: 10.1021/acs.jpcc.2c03710

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Title	Author(s)	Program	Method(s)	Basis Set	Energy
/Sampling Au-2O-nondefect-1ce3-pos_28-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.62738632; eV
/Sampling Au-2O-nondefect-1ce3-pos_29-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.62915545; eV
/Sampling Au-2O-nondefect-1ce3-pos_30-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.47220475; eV
/Sampling Au-2O-nondefect-1ce3-pos_31-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.56103319; eV
/Sampling Au-2O-nondefect-1ce3-pos_32-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.56136370; eV
/Sampling Au-2O-nondefect-1ce3-pos_33-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.47748134; eV
/Sampling Au-2O-nondefect-1ce3-pos_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.63067383; eV
/Sampling Au-2O-nondefect-1ce3-pos_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.62962815; eV
/Sampling Au-2O-nondefect-1ce3-pos_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.47113791; eV
/Sampling Au-2O-nondefect-2ce3-pos_28_29-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.62934023; eV
/Sampling Au-2O-nondefect-2ce3-pos_28_30-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.62756678; eV
/Sampling Au-2O-nondefect-2ce3-pos_28_31-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.62740001; eV
/Sampling Au-2O-nondefect-2ce3-pos_28_32-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.63036252; eV
/Sampling Au-2O-nondefect-2ce3-pos_28_33-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.62886336; eV
/Sampling Au-2O-nondefect-2ce3-pos_28_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.62840357; eV
/Sampling Au-2O-nondefect-2ce3-pos_28_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.62794721; eV
/Sampling Au-2O-nondefect-2ce3-pos_28_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.63003079; eV
/Sampling Au-2O-nondefect-2ce3-pos_29_30-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.63066092; eV
/Sampling Au-2O-nondefect-2ce3-pos_29_31-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.62904231; eV
/Sampling Au-2O-nondefect-2ce3-pos_29_32-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-854.62909786; eV