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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Jun-2023 | /Nickel_complexes GreenPhos-8 | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -430.458242; eV | ||||
29-Jun-2023 | /Reference_molecules tBu2PMe-Ni | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -217.415822; eV | ||||
29-Jun-2023 | /Reference_molecules tBu2PMe-Au | Castro, Abril C. | AMS; 2022.104; r111074 | Frequencies | BP86 | - | -170.803374; eV | ||||
29-Jun-2023 | /Reference_molecules PPh3-Ni | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -274.420096; eV | ||||
29-Jun-2023 | /Reference_molecules PPh3-Au | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -227.580218; eV | ||||
29-Jun-2023 | /Gold_complexes GreenPhos-20 | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -498.337356; eV | ||||
29-Jun-2023 | /Nickel_complexes GreenPhos-4 | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -403.069578; eV | ||||
29-Jun-2023 | /Nickel_complexes GreenPhos-7 | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -415.486631; eV | ||||
29-Jun-2023 | /Nickel_complexes GreenPhos-1 | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -370.088622; eV | ||||
29-Jun-2023 | /Nickel_complexes GreenPhos-2 | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -382.555908; eV |
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