Browsing by Subject octahedral
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2025 | /FeIII fe-aq6 | Zlatar, Matija | AMS; 2022.102; r103598 | Frequencies | 5. 1. 2 | - | -79.018663; eV | |||
 | 24-Jul-2025 | /FeIII fe-dmso6 | Zlatar, Matija | AMS; 2022.102; r103598 | Frequencies | 5. 1. 2 | - | -289.143094; eV | |||
 | 24-Jul-2025 | /FeIII fe-hs-opt | Zlatar, Matija | AMS; 2022.102; r103598 | Geometry optimization | 5. 1. 2 | - | -233.739655; eV | |||
 | 24-Jul-2025 | /FeIII fe-hs-opt-cosmo | Zlatar, Matija | AMS; 2022.102; r103598 | Geometry optimization | 5. 1. 2 | - | -235.570729; eV | |||
 | 24-Jul-2025 | /FeIII fe-hs-sp | Zlatar, Matija | AMS; 2022.102; r103598 | Single point | 5. 1. 2 | TZP | -231.797523; eV | |||
 | 24-Jul-2025 | /FeIII fe-is-opt | Zlatar, Matija | AMS; 2022.102; r103598 | Geometry optimization | 5. 1. 2 | - | -233.549904; eV | |||
 | 24-Jul-2025 | /FeIII fe-is-opt-cosmo | Zlatar, Matija | AMS; 2022.102; r103598 | Geometry optimization | 5. 1. 2 | - | -235.409487; eV | |||
 | 24-Jul-2025 | /FeIII fe-is-sp | Zlatar, Matija | AMS; 2022.102; r103598 | Single point | 5. 1. 2 | TZP | -232.629015; eV | |||
 | 24-Jul-2025 | /FeIII fe-ls-opt | Zlatar, Matija | AMS; 2022.102; r103598 | Geometry optimization | 5. 1. 2 | - | -234.233699; eV | |||
 | 24-Jul-2025 | /FeIII fe-ls-opt-cosmo | Zlatar, Matija | AMS; 2022.102; r103598 | Geometry optimization | 5. 1. 2 | - | -236.072802; eV | |||
 | 24-Jul-2025 | /FeIII fe-ls-sp | Zlatar, Matija | AMS; 2022.102; r103598 | Single point | 5. 1. 2 | TZP | -233.984670; eV | |||
 | 24-Jul-2025 | /MnII mn-aq6 | Zlatar, Matija | AMS; 2022.102; r103598 | Frequencies | 5. 1. 2 | - | -87.200463; eV | |||
 | 24-Jul-2025 | /MnII mn-dmso6 | Zlatar, Matija | AMS; 2022.102; r103598 | Frequencies | 5. 1. 2 | - | -295.271431; eV | |||
 | 24-Jul-2025 | /MnII mn-hs-opt | Zlatar, Matija | AMS; 2022.102; r103598 | Geometry optimization | 5. 1. 2 | - | -240.374759; eV | |||
 | 24-Jul-2025 | /MnII mn-hs-opt-cosmo | Zlatar, Matija | AMS; 2022.102; r103598 | Geometry optimization | 5. 1. 2 | - | -241.020637; eV | |||
 | 24-Jul-2025 | /MnII mn-hs-sp | Zlatar, Matija | AMS; 2022.102; r103598 | Single point | 5. 1. 2 | TZP | -239.984458; eV | |||
 | 24-Jul-2025 | /MnII mn-hs-sp-2 | Zlatar, Matija | AMS; 2022.102; r103598 | Single point | 5. 1. 2 | TZP | -239.893830; eV | |||
 | 24-Jul-2025 | /MnII mn-is-opt | Zlatar, Matija | AMS; 2022.102; r103598 | Geometry optimization | 5. 1. 2 | - | -239.835357; eV | |||
 | 24-Jul-2025 | /MnII mn-is-opt-cosmo | Zlatar, Matija | AMS; 2022.102; r103598 | Geometry optimization | 5. 1. 2 | - | -240.466492; eV | |||
 | 24-Jul-2025 | /MnII mn-is-sp | Zlatar, Matija | AMS; 2022.102; r103598 | Single point | 5. 1. 2 | TZP | -238.734909; eV |