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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Jun-2023 | /Reference_molecules JohnPhos-Ni | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -337.180166; eV | ||||
29-Jun-2023 | /Reference_molecules JohnPhos-Au | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -290.937645; eV | ||||
29-Jun-2023 | /Reference_molecules tBu3P-Ni | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -266.246643; eV | ||||
29-Jun-2023 | /Reference_molecules tBu3P-Au | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -219.700637; eV | ||||
29-Jun-2023 | /Gold_complexes GreenPhos-3 | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -351.031652; eV | ||||
29-Jun-2023 | /Gold_complexes GreenPhos-1 | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -323.545682; eV | ||||
29-Jun-2023 | /Gold_complexes GreenPhos-2 | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -335.944413; eV | ||||
29-Jun-2023 | /Reference_molecules PMe3-Ni | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -119.050170; eV | ||||
29-Jun-2023 | /Reference_molecules PMe3-Au | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -72.331500; eV | ||||
29-Jun-2023 | /Nickel_complexes GreenPhos-17 | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -523.995727; eV |
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