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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Dec-2023 | pt2_9e13o_1Q | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
6-Dec-2023 | pt2_9e13o_1D | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
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 | 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-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -2.112620; eV | ||||
6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.717258; eV | ||||
6-Dec-2023 | pt2_9e13o_1D | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
6-Dec-2023 | pt2_9e18o_1Q | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - |
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