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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 10-Apr-2024 | /NNLA_PES ltang_es_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -4924.34955252; Eh | |||
![]() | 10-Apr-2024 | /1_1 es_opt148_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -4924.23635760; Eh | |||
![]() | 10-Apr-2024 | frq_w | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -2443.43902381; 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_bf3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -324.70469107; 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_Fbch33_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -244.70685141; 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_Fbsh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1321.57128236; Eh |
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