Browsing by Subject Bond energy
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-May-2024 | /DMSO/Opt-freq Azide | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -26.664946; eV | ||||
7-May-2024 | /DMSO/Opt-freq DMSO | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -49.777181; eV | ||||
7-May-2024 | /DMSO/Opt-freq L | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -208.412461; eV | ||||
7-May-2024 | /DMSO/Opt-freq OCN | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -27.649223; eV | ||||
7-May-2024 | /DMSO/Opt-freq Zn-2L | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -413.144450; eV | ||||
7-May-2024 | /DMSO/Opt-freq Zn-L-2Az | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -257.433000; 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/SP Azide_sp | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | TZP | -39.667844; eV | |||||
7-May-2024 | /DMSO/SP DSMO_sp | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | TZP | -72.406591; eV | |||||
7-May-2024 | /DMSO/SP L_sp | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | TZP | -296.785954; eV | |||||
7-May-2024 | /DMSO/SP OCN_sp | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | TZP | -40.110576; eV | |||||
7-May-2024 | /DMSO/SP Zn-2L_sp | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | TZP | -589.414924; eV | |||||
7-May-2024 | /DMSO/SP Zn-L-2NCO_sp | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | TZP | -372.728238; eV | |||||
7-May-2024 | /DMSO/SP Zn-L-2OCN_sp | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | TZP | -371.873069; eV | |||||
7-May-2024 | /DMSO/SP Zn-L-Az_sp | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | TZP | -371.717615; eV | |||||
7-May-2024 | /DMSO/SP Zn-L-DMSO_sp | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | TZP | -436.533665; eV | |||||
7-May-2024 | /EDA ZnL-2Az | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | BP86 | - | -17.585937; eV | ||||
7-May-2024 | /EDA ZnL-2NCO | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | BP86 | - | -17.903153; eV |