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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_h_4 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -35.68027579; eV | |||
 | 19-Jan-2026 | ag_constant_potential_h_1 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -14.18857612; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_4_top_0_998 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -57.69896758; eV | |||
 | 19-Jan-2026 | au_constant_potential_h_1_0_998_bader | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Single point | DFT | - | -16.56495751; eV | |||
 | 19-Jan-2026 | au_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 | - | -68.22872672; eV | |||
 | 19-Jan-2026 | au_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 | - | -23.01935842; eV | |||
 | 19-Jan-2026 | au_constant_potential_h_1_hcp_freq | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | -26.27105775; eV | |||
 | 19-Jan-2026 | au_constant_potential_h_1_0_998 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -23.27303433; eV | |||
 | 19-Jan-2026 | au_constant_potential_h_1_bader_ads | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Single point | DFT | - | -1.29746730; eV | |||
 | 19-Jan-2026 | au_constant_potential_h_3_bader | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -32.70889699; eV |
Results 393541-393550 of 397867 (Search time: 0.265 seconds).
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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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