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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2026 | ag_h_3_freq | Brennan-Pollak, Conor | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -20.70885146; eV | |||
 | 19-Jan-2026 | ag_h_2_freq | Brennan-Pollak, Conor | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -17.46405034; eV | |||
 | 19-Jan-2026 | au_constant_potential_o_3_hcp_1_006 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -44.46140743; eV | |||
 | 19-Jan-2026 | au_constant_potential_o_3_hcp_0_996 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -27.47665039; eV | |||
 | 19-Jan-2026 | au_constant_potential_o_2_1_004 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -38.19951901; eV | |||
 | 19-Jan-2026 | au_constant_potential_o_3_1_006 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -44.75822044; eV | |||
 | 19-Jan-2026 | au_constant_potential_o_2_1_002 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -35.30091295; eV | |||
 | 19-Jan-2026 | au_constant_potential_o_3_dipole | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -35.49794317; eV | |||
 | 19-Jan-2026 | au_constant_potential_o_2_0_994 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -20.97131872; eV | |||
 | 19-Jan-2026 | au_constant_potential_o_2_freq | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -32.09077144; eV |
Results 394861-394870 of 397032 (Search time: 0.256 seconds).
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Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6620 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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