ioChem-Find: Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals

Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals

Dataset of the article: https://www.nature.com/articles/s41467-019-12709-1

Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.

The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-43

This dataset derived results are published in:

Manuscript title: Statistical learning predicts the thermochemistry of adsorbed species on transition metals beyond the d-band model

Journal: Nat. Commun.

DOI: 10.1038/s41467-019-12709-1

next >

Title	Author(s)	Program	Method(s)	Basis Set	Energy
Methane	García Muelas, Rodrigo	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	DFT	-	-24.05681734; eV
Hydrogen	García Muelas, Rodrigo	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	DFT	-	-6.76639487; eV
Water	García Muelas, Rodrigo	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	DFT	-	-14.21877278; eV
sa-AgAu-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-126.08524327; eV
sa-AgCd-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-123.78857640; eV
sa-AgCo-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-127.96298435; eV
sa-AgCu-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-125.85286885; eV
sa-AgFe-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-128.16850363; eV
sa-AgIr-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-129.74410496; eV
sa-AgNi-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-127.08435025; eV
sa-AgOs-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-130.41531441; eV
sa-AgPd-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-127.86628519; eV
sa-AgPt-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-128.54281494; eV
sa-AgRe-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-130.89289156; eV
sa-AgRh-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-128.85846519; eV
sa-AgRu-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-129.31474954; eV
sa-AgZn-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-123.90690372; eV
sa-AuAg-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-150.31645384; eV
sa-AuCd-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-149.00839253; eV
sa-AuCo-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-153.32666162; eV