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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 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 frq_Fbf3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -424.80690519; Eh | |||
![]() | 6-Apr-2023 | /fia frq_sime3F_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -509.30932841; Eh | |||
![]() | 6-Apr-2023 | /fia frq_FbOTf3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3010.53554519; Eh | |||
![]() | 6-Apr-2023 | /fia frq_sime3_1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -409.13799069; Eh | |||
![]() | 6-Apr-2023 | /fia frq_Fbi3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1018.60394521; Eh | |||
![]() | 6-Apr-2023 | /fia frq_bf3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -324.70469107; Eh | |||
![]() | 6-Apr-2023 | /fia frq_Fbnc6f53_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4658.02478070; Eh | |||
![]() | 6-Apr-2023 | /fia frq_Fbch33_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -244.70685141; Eh |
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