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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_Hbsh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1222.21655846; Eh | |||
![]() | 6-Apr-2023 | /hia HbEt3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -263.23735173; Eh | |||
![]() | 6-Apr-2023 | /hia Hboh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -253.28127072; Eh | |||
![]() | 6-Apr-2023 | /hia Hbcl3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1406.43226290; Eh | |||
![]() | 6-Apr-2023 | /hia Hbf3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -325.43341422; Eh | |||
![]() | 6-Apr-2023 | /hia frq_hydride | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -0.64495021; Eh | |||
![]() | 6-Apr-2023 | /hia frq_Hbc6f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -2210.00857526; Eh | |||
![]() | 6-Apr-2023 | /hia frq_Hbph3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -720.77409010; Eh | |||
![]() | 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 |
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