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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/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 | |||
| 13-Aug-2025 | /dft_calculations/electrostatic_field/no_field moved_-1_12 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5218672581; Eh | |||
| 13-Aug-2025 | /dft_calculations/electrostatic_field/no_field moved_-1_71 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5183006304; Eh | |||
| 13-Aug-2025 | /dft_calculations/electrostatic_field/no_field moved_-0_382 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5301648265; Eh | |||
| 13-Aug-2025 | /dft_calculations/gibbs_free_energy BSSE_bipyridines | Bro-Jørgensen, William | - | Single point | DFT | - | -990.7245971772; Eh | |||
 | 17-Jan-2025 | /nep/1e-7 run_90 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
 | 16-Jan-2025 | /eam/1e-5 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
 | 16-Jan-2025 | /eam/1e-6 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
| 13-Aug-2025 | /dft_calculations/electrostatic_field/no_field moved_-0_676 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5263629675; Eh |
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