Browsing by Subject density functional theory
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.509677; eV | ||||
6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -0.962288; eV | ||||
6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.717258; eV | ||||
6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.563540; eV | ||||
6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.650094; eV | ||||
6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.688548; eV | ||||
6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.532222; eV | ||||
6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.661788; eV | ||||
6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.671107; eV | ||||
6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.719434; eV | ||||
6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.836394; eV | ||||
6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.348429; eV | ||||
6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -2.112620; eV | ||||
6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.813858; eV | ||||
6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -2.088508; eV | ||||
6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.968267; eV | ||||
6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.938813; eV | ||||
6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.974120; eV | ||||
6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -2.148647; eV | ||||
6-Dec-2023 | anion_geom_10e18o_quintet | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF | ANO-RCC | - |