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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Apr-2023 | /fia bc2f5 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1751.87033840; Eh | ||||
6-Apr-2023 | /fia bc6f5 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -2207.95223455; Eh | ||||
6-Apr-2023 | /fia bch33 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -144.64497051; Eh | ||||
6-Apr-2023 | /fia bcl3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1405.75515696; Eh | ||||
6-Apr-2023 | /fia bf3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -324.47073568; Eh | ||||
6-Apr-2023 | /fia bh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -26.43024062; Eh | ||||
6-Apr-2023 | /fia bi3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -918.25247288; Eh | ||||
6-Apr-2023 | /fia boh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -252.54374678; Eh | ||||
6-Apr-2023 | /fia bOTf3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -2910.37906274; Eh | ||||
6-Apr-2023 | /fia bph3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -720.06127549; Eh | ||||
6-Apr-2023 | /fia bsh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1220.70984234; Eh | ||||
6-Apr-2023 | /fia Fbbr3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -7848.14006630; Eh | ||||
6-Apr-2023 | /fia Fbc2f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1852.03155582; Eh | ||||
6-Apr-2023 | /fia Fbc6f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -2307.97916148; Eh | ||||
6-Apr-2023 | /fia Fbch33_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -244.66310757; Eh | ||||
6-Apr-2023 | /fia Fbcl3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1505.73519313; Eh | ||||
6-Apr-2023 | /fia Fbf3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -424.62696969; Eh | ||||
6-Apr-2023 | /fia Fbh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -126.55358890; Eh | ||||
6-Apr-2023 | /fia Fbi3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1018.11757808; Eh | ||||
6-Apr-2023 | /fia Fboh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -352.65875472; Eh |