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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-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -2.112620; eV | ||||
6-Dec-2023 | minus-0_10 | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
6-Dec-2023 | minus-0_05 | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
6-Dec-2023 | plus-0_05 | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
6-Dec-2023 | plus-0_10 | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
6-Dec-2023 | anion_quintet_point5 | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
6-Dec-2023 | neutral_quartet_point5 | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
6-Dec-2023 | neutral_quartet_point0 | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
6-Dec-2023 | neutral_quartet_point4 | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
6-Dec-2023 | anion_triplet_point5 | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - |
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