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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Mar-2026	/HX Coadsorption/HBr/22 h_x-coadsorption_br_22_cell_fcc_1br_2h	Brennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmen	vasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complex	Single point	DFT	-	-29.74800795; eV
	24-Mar-2026	/HX Coadsorption/HCl/22 h_x-coadsorption_cl_22_cell_fcc_3cl	Brennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmen	vasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complex	Single point	DFT	-	-23.94499203; eV
	24-Mar-2026	/*I/44 i_ads_44_cell_hcp_1i_hcp_freq	Brennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmen	vasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complex	Single point	DFT	-	-87.07359206; eV
	24-Mar-2026	/*I/44 i_ads_44_cell_top_1i_top_freq	Brennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmen	vasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complex	Single point	DFT	-	-86.78255638; eV
	24-Mar-2026	/Isolated_Molecules/Cl2 cl2_isolated_freq	Brennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmen	vasp; 6.4.1; 05Apr23 (build May 28 2025 12:32:09) complex	Single point	DFT	-	-0.19872412; eV
	24-Mar-2026	/*Cl/22 cl_ads_22_cell_2cl_top	Brennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmen	vasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complex	Single point	DFT	-	-23.26618831; eV
	24-Mar-2026	/HX Coadsorption/HCl/22 h_x-coadsorption_cl_22_cell_fcc_others_1h_top	Brennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmen	vasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complex	Single point	DFT	-	-24.26401162; eV
	24-Mar-2026	/HX Coadsorption/HCl/44 h_x-coadsorption_cl_44_cell_fcc_low_1h_fcc	Brennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmen	vasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complex	Single point	DFT	-	-91.78675700; eV
	24-Mar-2026	/HX Coadsorption/HCl/22 h_x-coadsorption_cl_22_cell_top_3h_1cl	Brennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmen	vasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complex	Single point	DFT	-	-33.63327464; eV
	24-Mar-2026	/HX Coadsorption/HCl/22 h_x-coadsorption_cl_22_cell_fcc_2cl_1h	Brennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmen	vasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complex	Single point	DFT	-	-26.71739018; eV

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