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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2026 | pd_slab_constant_potential_h_1_top_0_998 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -31.16690628; eV | |||
 | 19-Jan-2026 | pd_slab_constant_potential_o_1_hcp_1_004 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -41.05115583; eV | |||
 | 19-Jan-2026 | pd_slab_constant_potential_o_1_hcp_1_002 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -38.72838236; eV | |||
 | 19-Jan-2026 | pd_slab_constant_potential_oh_3_fcc_freq | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | -60.71178652; eV | |||
 | 19-Jan-2026 | pd_slab_constant_potential_oh_2_fcc | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -51.05064108; eV | |||
 | 19-Jan-2026 | pd_slab_constant_potential_h_1_top_freq | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | -33.83082244; eV | |||
 | 19-Jan-2026 | pd_slab_constant_potential_o_1_hcp_freq | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | -36.14537481; eV | |||
 | 19-Jan-2026 | ni_constant_potential_oh_1_hcp_1_006 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -67.49030909; eV | |||
 | 19-Jan-2026 | ni_constant_potential_oh_4_1_004 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -96.95334314; eV | |||
 | 19-Jan-2026 | ni_constant_potential_oh_4_1_002 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -94.57572615; eV |
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- 12577 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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