| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 24-Mar-2026 | /*H/22 h_ads_22_cell_hcp_3h | 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 | - | -32.46181127; eV | | | |
| 24-Mar-2026 | /*H/22 h_ads_22_cell_hcp_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 | - | -28.88434784; eV | | | |
| 24-Mar-2026 | /*H/22 h_ads_22_cell_hcp_4h | 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 | - | -35.93537940; eV | | | |
| 24-Mar-2026 | /*H/44 h_ads_44_cell_fcc_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 | - | -89.93048350; eV | | | |
| 24-Mar-2026 | /*H/22 h_ads_22_cell_hcp_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 | - | -25.23921456; eV | | | |
| 24-Mar-2026 | /*H/44 h_ads_44_cell_hcp | 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 | - | -89.93017311; eV | | | |
| 25-Mar-2026 | /Au-1_and_Au-4_RXN_pathways/I5/Au-4/displacement_foward displacement_foward | Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN | -4845.52249158; Eh | | | |
| 25-Mar-2026 | /Au-1_and_Au-4_RXN_pathways/MISC/CN_ligands/Au-1/protonated protonated | Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN | -592.495145426; Eh | | | |
| 25-Mar-2026 | /Au-1_and_Au-4_RXN_pathways/MISC/CN_ligands/Au-4/protonated protonated | Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN | -953.552006845; Eh | | | |
| 25-Mar-2026 | /Au-1_and_Au-4_RXN_pathways/MISC/DMSO/protonated protonated | Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN | -553.584871432; Eh | | | |
