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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2026 | pt_constant_potential_h_1_freq | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -70.14746777; eV | |||
 | 19-Jan-2026 | pt_constant_potential_h_1 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -70.14843414; eV | |||
 | 19-Jan-2026 | pt_constant_potential_h_1_hcp_0_994 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -60.66695477; eV | |||
 | 19-Jan-2026 | pt_constant_potential_h_1_hcp_1_004 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -75.26406336; eV | |||
 | 19-Jan-2026 | pt_constant_potential_h_1_bader_redo_surf | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Single point | DFT | - | -66.11859104; eV | |||
 | 19-Jan-2026 | pt_constant_potential_oh_1_bader_surf | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Single point | DFT | - | -66.11071700; eV | |||
 | 19-Jan-2026 | pt_constant_potential_h_1_bader_redo_ads | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Single point | DFT | - | -1.29810167; eV | |||
 | 19-Jan-2026 | pt_constant_potential_h_1_bader_redo | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Single point | DFT | - | -70.14831119; eV | |||
 | 19-Jan-2026 | pt_constant_potential_h_1_bader_surf | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Single point | DFT | - | -66.12360775; eV | |||
 | 19-Jan-2026 | pt_constant_potential_h_1_0_996 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -64.05242967; eV |
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- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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