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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-May-2024 | /Water/Opt-freq Azide | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -26.697892; eV | ||||
7-May-2024 | /Water/Opt-freq OCN | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -27.685661; eV | ||||
7-May-2024 | /Gas Zn-L-2OCN | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -256.807735; eV | ||||
7-May-2024 | /Gas Zn-L-2NCO | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -257.628558; eV | ||||
7-May-2024 | /Gas Zn-L-2Az | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -255.956614; eV | ||||
7-May-2024 | /Gas Zn-2L | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -407.615815; eV | ||||
7-May-2024 | /DMSO/Opt-freq Zn-L-2DMSO | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -303.274610; eV | ||||
7-May-2024 | /DMSO/Opt-freq Zn-L-2NCO | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -259.537847; eV | ||||
7-May-2024 | /DMSO/Opt-freq Zn-L-2OCN | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -258.542496; eV | ||||
7-May-2024 | /DMSO/Opt-freq Zn-L-2Az | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -257.433000; eV |
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- 32 Bond energy
- 32 Conceptual DFT
- 32 Hydrazones