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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Jun-2025 | Co_2TFA_1H2O_b3lyp | Ieritano, Christian | Orca; 6.0.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; CPCM(Acetonitrile) | -2511.72160787589610; Eh | |||
 | 12-Jun-2025 | Co_2TFA_2ACN_b3lyp | Ieritano, Christian | Orca; 6.0.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; CPCM(Acetonitrile) | -2700.78216891215789; Eh | |||
 | 19-Jan-2026 | au_constant_potential_oh_1_hcp_1_002_cont | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -35.86756490; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_1_0_999_cont | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -31.21929016; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_1_hcp_0_994 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -22.66853933; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_1_hcp_1_004 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -38.59429488; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_1_0_999 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -31.21911113; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_1_bader_surf | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Single point | DFT | - | -22.95649416; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_1_0_996 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -26.29960662; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_1_hcp | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -32.89896101; 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
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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