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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 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 | - | - | - | - | - |
 | 26-Jun-2024 | /au C_BiPh_Hex | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /au C_BiPh_n | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /au C_Hex | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /au C_Stilb | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /au C_Stilb_cut | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /au C_Stilb_Hex | 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 | - | - | - | - | - |
 | 26-Jun-2024 | /au meta_A_Stilb_trans | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Mar-2026 | B2Azo start geometry for electric field calculation | Rask, Laust; Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP | 6-311G(D,P) | -2260.37969564; Eh | |||
 | 13-Aug-2025 | BNBN-Coronene | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 13-Aug-2025 | BNBN-Coronene-isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2339.33379945; Eh | |||
 | 13-Aug-2025 | BNNB-Coronene | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 13-Aug-2025 | BNNB-Coronene-Isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2339.32749488; Eh | |||
 | 7-Nov-2025 | C10 | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -386.626717266; Eh |