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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 es_opt148_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -4924.23635760; Eh | |||
| 10-Apr-2024 | frq_expsolv_bc6f5 | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -2480.90746196; Eh | |||
| 10-Apr-2024 | frq_w | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -2443.43902381; Eh | |||
| 10-Apr-2024 | opt_w | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -2442.83969152; Eh | |||
| 10-Apr-2024 | /1_1 frq_es_opt148_w_b_1_inp | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -4924.34966579; Eh | |||
| 10-Apr-2024 | /NNLA_PES opt_148_w_al | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -5141.94494098; 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 | /2_1 frq_opt_w_al_2trans | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVP | -7840.57126419; 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 |
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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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