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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required17-Jun-2026/angle-scan 145-nboO'Leary, Cara; Vlaisavljevich, BessAMS; 2024.105; r241119Single pointPBE--945.413584; eV
Login required17-Jun-2026/functional-test/CeBn TPSS-D3O'Leary, Cara; Vlaisavljevich, BessTURBOMOLE; 7.8.1Geometry optimization MinimumDFTdef2-TZVP-3356.167887296; Eh
Login required17-Jun-2026/functional-test/CeBn TPSSh-D3O'Leary, Cara; Vlaisavljevich, BessTURBOMOLE; 7.8.1Geometry optimization TSDFTdef2-TZVP-3355.983567487; Eh
Login required17-Jun-2026/angle-scan 120-optO'Leary, Cara; Vlaisavljevich, BessTURBOMOLE; 7.8.1Restricted geometry optimizationU-DFTdef-TZVP; def2-TZVP-4122.204640522; Eh
thumbnail.jpeg24-Mar-2026/*H*X Coadsorption/*H*Cl/22 h_x-coadsorption_cl_22_cell_hcp_1cl_hcp_1h_hcp_solvBrennan-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--27.02827067; eV
thumbnail.jpeg24-Mar-2026/*H*X Coadsorption/*H*Br/22 h_x-coadsorption_br_22_cell_fcc_2br_disp_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--22.19107526; eV
thumbnail.jpeg24-Mar-2026/*H*X Coadsorption/*H*Cl/44 h_x-coadsorption_cl_44_cell_2h_2cl_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--97.37689954; eV
thumbnail.jpeg24-Mar-2026/*H*X Coadsorption/*H*Br/44 h_x-coadsorption_br_44_cell_2h_2br_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--96.40731916; eV
thumbnail.jpeg24-Mar-2026/*H*X Coadsorption/*H*Cl/22 h_x-coadsorption_cl_22_cell_fcc_2clBrennan-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--23.30262361; eV
thumbnail.jpeg24-Mar-2026/*H*X Coadsorption/*H*Cl/44 h_x-coadsorption_cl_44_cell_4h_1clBrennan-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--102.73499802; eV
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