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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
Login required24-Mar-2026/*H*X Coadsorption/*H*I/22 h_x-coadsorption_i_22_cell_fcc_2h_2iBrennan-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--28.19465438; eV
Login required24-Mar-2026/*H*X Coadsorption/*H*I/22 h_x-coadsorption_i_22_cell_fcc_2iBrennan-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--21.44055552; eV
Login required24-Mar-2026/*H/44 h_ads_44_cell_fcc_1h_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--89.92965551; eV
Login required24-Mar-2026/*Cl/22 cl_ads_22_cell_1cl_fcc_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--23.40064380; eV
Login required24-Mar-2026/*Cl/22 cl_ads_22_cell_1cl_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; 6.4.1; 05Apr23 (build May 28 2025 12:32:09) complexSingle pointDFT--23.40136669; eV
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