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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_oh_4_dipole | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -61.55074781; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_4_0_996 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -53.71714075; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_4_0_998 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -57.75109295; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_4_1_006 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -71.03401847; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_4_bader | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -61.55866482; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_4_freq | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -61.55687992; eV | |||
 | 19-Jan-2026 | au_constant_potential_oh_4 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -61.55866267; eV | |||
 | 12-Jun-2025 | 2Co1Cu_Cu6mem_Ni2-5mem_NBO | Ieritano, Christian | Orca; 6.0.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -8079.53775504953319; Eh | |||
 | 12-Jun-2025 | 2Co1Cu_Cu6mem_Ni3-apex_NBO | Ieritano, Christian | Orca; 6.0.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -8079.53775504946589; Eh | |||
 | 12-Jun-2025 | 2Co1Cu_CuApex_Ni1-6mem_NBO | Ieritano, Christian | Orca; 6.0.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -8079.54980824375343; Eh |
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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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