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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_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 | - | |||
![]() | 6-Dec-2023 | anion_triplet_point4 | 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 | - |
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- 97 arene
- 97 CASPT2
- 97 density functional theory