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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_fcc_1_001 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -35.55391627; eV | |||
 | 19-Jan-2026 | pd_slab_constant_potential_h_4_0_998 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -43.51976478; eV | |||
 | 19-Jan-2026 | pd_slab_constant_potential_bare_supercell_5x5 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -166.82664638; eV | |||
 | 19-Jan-2026 | pd_slab_constant_potential_bare_0_998 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -27.66363674; eV | |||
 | 19-Jan-2026 | pd_slab_constant_potential_bare_0_996 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -24.86939714; eV | |||
 | 19-Jan-2026 | ni_constant_potential_oh_4_0_998 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -88.57327337; eV | |||
 | 19-Jan-2026 | ni_constant_potential_oh_4_0_996 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -85.12875221; eV | |||
 | 8-Apr-2026 | /Isodesmic_equation 2_alkene | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP | -1074.54692964; Eh | |||
 | 19-Jan-2026 | pd_slab_constant_potential_oh_1_top_cont_cont_dipole | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -40.51559936; eV | |||
 | 19-Jan-2026 | pd_slab_constant_potential_oh_4_top_freq | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | -70.62900984; 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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