Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Aug-2025 | /dft_calculations/electrostatic_field/no_field moved_-0_0882 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5332694692; Eh | |||
| 13-Aug-2025 | /dft_calculations/electrostatic_field/no_field moved_-0_971 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5231565422; Eh | |||
| 13-Aug-2025 | /dft_calculations/electrostatic_field/no_field moved_-1_85 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5177515696; Eh | |||
| 13-Aug-2025 | /dft_calculations/electrostatic_field/no_field moved_-1_26 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5207334110; Eh | |||
| 13-Aug-2025 | /dft_calculations/electrostatic_field/no_field moved_-1_56 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5189601150; Eh | |||
 | 17-Jan-2025 | /nep/1e-9 run_22 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Geometry optimization | - | - | - | |||
 | 17-Jan-2025 | /nep/1e-8 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
 | 17-Jan-2025 | /nep/1e-6 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
 | 17-Jan-2025 | /nep/1e-5 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
| 13-Aug-2025 | /md_trajectories/5e-7 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - |
Results 1-10 of 67 (Search time: 0.001 seconds).
Discover
Subject
Method
- 58 DFT