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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Feb-2021	/Adsorption/H fcc	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-55.10828097; eV
	25-Feb-2021	/Adsorption/O bridge	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-58.20409843; eV
	25-Feb-2021	/Adsorption/O hcp	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-58.10746719; eV
	25-Feb-2021	/Adsorption/O fcc	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-58.20410939; eV
	23-May-2022	/CoCu_fcc FAL-tilt-0-Cl	Ortuño Maqueda, Manuel Angel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 04 2022 11:11:02) complex	Geometry optimization	DFT	-	-762.07257278; eV
	13-Apr-2022	/reaction_intermediates/hexdt/d/cooh cooh	Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex	Geometry optimization	DFT	-	-704.06535383; eV
	13-Apr-2022	/adsorption/dithiols/octdt/octdt_znse_nicycp/bidentates/fg bidentate_gf	Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex	Geometry optimization	DFT	-	-711.56856002; eV
	13-Apr-2022	/adsorption/dithiols/octdt/octdt_znse_nicycp/bidentates/bf bidentate_bf	Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex	Geometry optimization	DFT	-	-711.05087625; eV
	13-Apr-2022	/adsorption/dithiols/octdt/octdt_znse_nicycp/bidentates/ad bidentate_da	Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex	Geometry optimization	DFT	-	-710.90951938; eV
	13-Apr-2022	/adsorption/dithiols/octdt/octdt_znse_nicycp/bidentates/gh bidentate_gh	Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex	Geometry optimization	DFT	-	-711.18356837; eV

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