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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required24-Mar-2026/*H*X Coadsorption/*H*Br/22 h_x-coadsorption_br_22_cell_fcc_1br_2hBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--29.74800795; eV
Login required24-Mar-2026/*H*X Coadsorption/*H*Br/22 h_x-coadsorption_br_22_cell_fcc_1h_fccBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--26.37143875; eV
Login required24-Mar-2026/*H*X Coadsorption/*H*Br/22 h_x-coadsorption_br_22_cell_fcc_2br_1hBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--25.78939152; eV
Login required24-Mar-2026/*H*X Coadsorption/*H*I/22 h_x-coadsorption_i_22_cell_fcc_2h_1i_evolveBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--29.93768204; eV
Login required24-Mar-2026/*H*X Coadsorption/*H*I/22 h_x-coadsorption_i_22_cell_fcc_2h_1i_freqBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--29.13769760; eV
Login required24-Mar-2026/*H*X Coadsorption/*H*I/22 h_x-coadsorption_i_22_cell_fcc_3h_1i_freqBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--32.45272954; eV
Login required24-Mar-2026/*H*X Coadsorption/*H*I/22 h_x-coadsorption_i_22_cell_fcc_3h_1i_evolveBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--33.33978998; eV
Login required24-Mar-2026/*H*X Coadsorption/*H*I/44 h_x-coadsorption_i_44_cell_fcc_low_1h_fccBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--90.78130129; eV
Login required24-Mar-2026/*H*X Coadsorption/*H*I/22 h_x-coadsorption_i_22_cell_fcc_2h_1iBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--29.13837657; eV
Login required24-Mar-2026/*H*X Coadsorption/*H*I/22 h_x-coadsorption_i_22_cell_fcc_3h_1iBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--32.45344431; eV
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