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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_triplet_point2 | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 6-Dec-2023 | neutral_quartet_point2 | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 6-Dec-2023 | anion_triplet_point3 | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 6-Dec-2023 | anion_quintet_point3 | 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 | 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 | -1.688548; eV | |||
 | 6-Dec-2023 | neutral_geom_9e18o_quartet | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF | ANO-RCC | - | |||
 | 6-Dec-2023 | pt2_9e13o_1Q | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 6-Dec-2023 | pt2_9e13o_1Q | Vlaisavljevich, Bess | Molcas; 23.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - |
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- 122 arene
- 122 CASPT2
- 122 coordination complexes
- 122 density functional theory
- 122 uranium