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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 6-Apr-2023 | /hia frq_Hbi3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -919.25426153; Eh | |||
![]() | 6-Apr-2023 | /hia frq_Hbh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -27.35663936; Eh | |||
![]() | 6-Apr-2023 | /hia Hbch33_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -145.32338128; 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 Fboh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -352.65875472; Eh | |||
![]() | 6-Apr-2023 | /hia bEt3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -262.60174277; Eh | |||
![]() | 6-Apr-2023 | /hia frq_bEt3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -262.60831235; Eh | |||
![]() | 6-Apr-2023 | /hia frq_HbEt3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -263.30000440; Eh | |||
![]() | 6-Apr-2023 | /hia frq_Hbcl3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1406.50983159; Eh | |||
![]() | 6-Apr-2023 | /fia Fbc6f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -2307.97916148; Eh |
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