Browsing by Subject Molecular electronics
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Nov-2023 | /au A0 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 18-Nov-2023 | /au A2 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 18-Nov-2023 | /au A3 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 18-Nov-2023 | /au A4 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 18-Nov-2023 | /au A4-H | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 18-Nov-2023 | /au B1 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 18-Nov-2023 | /au B2 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 18-Nov-2023 | /au B3 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 18-Nov-2023 | /au B4 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 18-Nov-2023 | /au C1 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 18-Nov-2023 | /au C2 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 18-Nov-2023 | /au D1 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 18-Nov-2023 | /au D4 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 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_235 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5319237131; 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/electrostatic_field/no_field moved_-0_529 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5282674481; Eh | |||
| 13-Aug-2025 | /dft_calculations/electrostatic_field/no_field moved_-0_676 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5263629675; 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_-0_971 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5231565422; Eh |