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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Dec-2023 | anion_geom_10e18o_quintet | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF | ANO-RCC | - | ||||
6-Dec-2023 | anion_geom_10e18o_triplet | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF | 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 | - | ||||
6-Dec-2023 | neutral_quartet_point5 | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
6-Dec-2023 | anion_triplet_point0 | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
6-Dec-2023 | anion_quintet_point0 | 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 | anion_quintet_point2 | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
6-Dec-2023 | anion_quintet_point0 | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - |
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- 102 arene
- 102 multireference methods