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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Nov-2025 | C10 | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -386.626717266; Eh | |||
 | 7-Nov-2025 | C12 | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -462.832618084; Eh | |||
 | 7-Nov-2025 | C14 | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -540.133227836; Eh | |||
 | 7-Nov-2025 | C8 | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -309.315078475; 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 | |||
 | 28-Jul-2023 | close_bpy | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915 | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 10-Jan-2024 | close_bpy | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915 | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 28-Jul-2023 | close_silane | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915 | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 10-Jan-2024 | close_silane | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 27-Apr-2023 | Co-aGNR | Leitherer, Susanne | Siesta; 5.0.0-alpha-66-gf9a5d6fbe-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 27-Apr-2023 | CoC6H6 | Leitherer, Susanne | Siesta; 5.0.0-alpha-66-gf9a5d6fbe-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 27-Apr-2023 | Cr-7aGNR | Leitherer, Susanne | Siesta; 5.0.0-alpha-66-gf9a5d6fbe-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 7-Nov-2025 | CV | Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Single point | GGAPBE | - | - | - | - | - |
 | 16-Jun-2021 | cyclopentadiene | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -193.886599880; Eh | |||
 | 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 |