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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_1D | 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 | neutral_geom_10e18o_triplet | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF | ANO-RCC | - | ||||
6-Dec-2023 | neutral_geom_10e18o_quintet | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF | ANO-RCC | - | ||||
6-Dec-2023 | neutral_quartet_point5 | 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 | 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 | - |
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Subject
- 102 arene
- 102 density functional theory
- 102 multireference methods
- 102 uranium
Method
- 97 CASPT2