ioChem-Find: Mn_SAC

Mn_SAC_N2O

Calculations for the project on Mn/CeO2-SAC for the oxidation of NH3 to N2O in collaboration with the group of Javier Pérez-Ramírez at ETH Zurich.

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-262

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Title	Author(s)	Program	Method(s)	Basis Set	Energy
/100/nd/pris/adsorbates initial_mn-adsorbed-manual-2o	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-861.62839518; eV
/100/nd/pris/adsorbates initial_mn-adsorbed-via_ase-000	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-858.87848417; eV
/100/nd/pris/adsorbates initial_mn-adsorbed-via_ase-001	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-860.95365896; eV
/100/nd/pris/adsorbates initial_mn-adsorbed-via_ase-001-distort	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-861.60426162; eV
/100/nd/pris/adsorbates initial_mn-adsorbed-via_ase-002	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-860.29634779; eV
/100/nd/pris/adsorbates initial_mn-adsorbed-via_ase-003	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-860.80666969; eV
/100/nd/pris/adsorbates on_ce-nh2_h	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-870.27536332; eV
/100/nd/pris/adsorbates on_ce-nh3	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-871.17075124; eV
/100/nd/pris/adsorbates on_ce-no	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-863.74225655; eV
/100/nd/pris/surface surface	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	DFT	-	-851.13053886; eV
/100/nd/pris/surface hse_sp	Geiger, Julian	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	DFT	-	-1005.13075835; eV
/100/nd/sac_ads/mos2 adsorbates-on_mn-hno-n	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-879.43869112; eV
/100/nd/sac_ads/mos2 adsorbates-on_mn-hno-o	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-878.59544167; eV
/100/nd/sac_ads/mos2 adsorbates-on_mn-n	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-869.46974423; eV
/100/nd/sac_ads/mos2 adsorbates-on_mn-n2o-n	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-883.40575616; eV
/100/nd/sac_ads/mos2 adsorbates-on_mn-n2o-o	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-883.15103870; eV
/100/nd/sac_ads/mos2 adsorbates-on_mn-nh	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-873.32569595; eV
/100/nd/sac_ads/mos2 adsorbates-on_mn-nh2	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-877.84759667; eV
/100/nd/sac_ads/mos2 adsorbates-on_mn-nh3	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-881.43281192; eV
/100/nd/sac_ads/mos2 adsorbates-on_mn-no-n	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-876.00581085; eV