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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2026 | au_constant_potential_oh_2_top_0_994 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -32.09027257; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_3_hcp_freq | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | -52.25787658; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_3_1_006 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -62.08122245; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_3_dipole | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -52.64323283; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_2_top | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -42.74298090; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_2_top_0_996_cont | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -35.93696411; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_2_top_1_004 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -49.03865463; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_2_top_1_002 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -46.02476379; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_2_top_1_006 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -51.76388589; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_2_top_0_998 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -39.20618628; eV |
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- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6620 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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