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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Apr-2024 | /1_1 frq_explsolv_opt_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -4924.34553978; Eh | ||||
10-Apr-2024 | /NNLA_PES ltang_sp172_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVP | -4924.34551513; Eh | ||||
10-Apr-2024 | /1_1 explsolv_opt_w_al | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -5141.97216357; Eh | ||||
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 explsolv_opt_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -4924.23781123; Eh | ||||
10-Apr-2024 | explsolv_alc6f5 | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -2698.53617358; Eh | ||||
10-Apr-2024 | explsolv_bc6f5 | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -2480.78339420; Eh | ||||
10-Apr-2024 | /NNLA_PES ltang_es_w_al | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -5142.01070964; Eh | ||||
10-Apr-2024 | frq_w | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -2443.43902381; Eh |
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Subject
- 189 Cooperative effects
- 189 Lewis acids
- 189 Transition metals
- 171 Biomimetic
- 171 Caechol
- 171 Cathecholase
- 171 DFT
- 171 Molecular orbitals
- 171 Nitrogen activation
- 171 oxidation
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