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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_o_3_1_002 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -38.92346309; eV | |||
 | 19-Jan-2026 | au_constant_potential_o_3_0_998 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -31.81626478; eV | |||
 | 19-Jan-2026 | au_constant_potential_o_3_0_994 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -23.68950342; eV | |||
 | 19-Jan-2026 | au_constant_potential_o_3_0_996 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -27.86946845; eV | |||
 | 19-Jan-2026 | au_constant_potential_o_3_bader | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -35.50950799; eV | |||
 | 19-Jan-2026 | au_constant_potential_o_3_freq | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -35.50757914; eV | |||
 | 19-Jan-2026 | au_constant_potential_o_3 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -35.50950848; eV | |||
 | 19-Jan-2026 | au_constant_potential_o_3_hcp_1_004 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -41.70200819; eV | |||
 | 19-Jan-2026 | au_constant_potential_h_1_0_996_bader | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Single point | DFT | - | -16.56589467; 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 |
Results 394631-394640 of 397056 (Search time: 0.281 seconds).
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Subject
- 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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