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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jun-2024 | /push_sequence 6 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /au A_BiPh_cis | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /au C_Stilb_Hex | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /au C_Stilb_cut | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 13-Aug-2025 | /md_trajectories/5e-7 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
 | 29-Oct-2024 | PNP | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 29-Oct-2024 | PNP-2H | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 29-Oct-2024 | PNP-H | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
| 13-Aug-2025 | /dft_calculations/gibbs_free_energy single_bipyridine | Bro-Jørgensen, William | - | Geometry optimization Minimum | DFT | def2-TZVPPD | -495.3556952301; Eh | |||
| 13-Aug-2025 | /dft_calculations/electrostatic_field/no_field moved_-0_824 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5246329770; Eh |
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