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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Apr-2023 | Ti-aGNR | Leitherer, Susanne | Siesta; 5.0.0-alpha-66-gf9a5d6fbe-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 7-Nov-2025 | TME | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -233.116855579; Eh | |||
 | 7-Nov-2025 | TME_ | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -233.131243667; Eh | |||
 | 7-Nov-2025 | TMM-Triplet | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -155.786627031; Eh | |||
 | 26-Mar-2026 | Trans start geometry + energies and dipoles over electric field | Rask, Laust; Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP | 6-311G(D,P) | -1447.58966683; Eh | |||
 | 7-Nov-2025 | Triangulene_ | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -844.901280255; Eh | |||
 | 20-Sep-2024 | TS-Au-Mol1 | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 26-Mar-2026 | TS-cis geometry and transmission | Rask, Laust; Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Single point | GGAPBE | - | - | - | - | - |
 | 27-Apr-2023 | TS-Co-aGNR | Leitherer, Susanne | Siesta; 5.0.0-alpha-66-gf9a5d6fbe-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 26-Mar-2026 | TS-Product geometry and transmission | Rask, Laust; Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Single point | GGAPBE | - | - | - | - | - |
 | 26-Mar-2026 | TS-trans geometry and transmission | Rask, Laust; Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Single point | GGAPBE | - | - | - | - | - |
 | 5-Aug-2021 | tz_8cum_me | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G | -423.222718883; Eh | |||
 | 5-Aug-2021 | tzd_8cum_me | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311++G | -423.226135332; Eh | |||
 | 27-Apr-2023 | V-aGNR | Leitherer, Susanne | Siesta; 5.0.0-alpha-66-gf9a5d6fbe-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /Ynes 2yne | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /Ynes 3yne | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /Ynes 4yne | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /Ynes cd_2yne | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /Ynes zn_2yne | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - |