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| Gemma C. Solomon group |
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Aug-2025 | /dft_calculations/electrostatic_field/strong_field moved_-1_85 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5296426650; Eh | |||
| 13-Aug-2025 | /dft_calculations/electrostatic_field/strong_field moved_-1_56 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5307746087; Eh | |||
| 13-Aug-2025 | /dft_calculations/electrostatic_field/strong_field moved_-2_0 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5292207465; Eh | |||
| 13-Aug-2025 | /dft_calculations/m062x single-bpy | Bro-Jørgensen, William | - | Geometry optimization Minimum | DFT | def2-TZVPPD | -495.3556952349; Eh | |||
| 13-Aug-2025 | /md_trajectories/5e-8 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
 | 26-Mar-2026 | B2Azo start geometry for electric field calculation | Rask, Laust; Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP | 6-311G(D,P) | -2260.37969564; Eh | |||
 | 26-Mar-2026 | Cis start geometry for electric field calculation | Rask, Laust; Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP | 6-311G(D,P) | -1447.56313661; Eh | |||
 | 26-Mar-2026 | Isolated product and Wide-band transmission | Rask, Laust; Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Mar-2026 | TS-Product geometry and transmission | Rask, Laust; Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Single point | GGAPBE | - | - | - | - | - |
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