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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_3_hcp_1_006 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -40.14992212; eV | |||
 | 19-Jan-2026 | au_constant_potential_h_3_hcp_0_998 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -29.57470058; eV | |||
 | 19-Jan-2026 | au_constant_potential_h_3_hcp_0_996 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -26.26355167; eV | |||
 | 19-Jan-2026 | au_constant_potential_h_2_top_1_002 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -32.03725874; eV | |||
 | 19-Jan-2026 | au_constant_potential_h_2_top_1_004 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -34.62842608; eV | |||
 | 19-Jan-2026 | au_constant_potential_h_2_top_0_994 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -19.22968891; eV | |||
 | 19-Jan-2026 | au_constant_potential_h_3_1_006 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -40.19766097; eV | |||
 | 19-Jan-2026 | au_constant_potential_h_3_dipole | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -32.70875638; eV | |||
 | 19-Jan-2026 | au_constant_potential_h_2_top | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -29.17637489; eV | |||
 | 12-Jun-2025 | Co_2TFA_2H2O_Iso5_OptFreq | Ieritano, Christian | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; def2/J; CPCM(Acetonitrile) | -2588.88563503127807; Eh |
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Subject
- 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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