Browsing by Subject Nitrogen fixation
Showing results 21 to 23 of 23
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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_sp172_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVP | -4924.34551513; 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 | opt_w | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -2442.83969152; Eh |