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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 | plus-0_10 | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Restricted geometry optimization | U-DFT | def-TZVP; def2-TZVP | -1026.335871500; Eh | |||
 | 6-Dec-2023 | minus-0_05 | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Restricted geometry optimization | U-DFT | def-TZVP; def2-TZVP | -1026.336400552; Eh | |||
 | 6-Dec-2023 | minus-0_10 | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Restricted geometry optimization | U-DFT | def-TZVP; def2-TZVP | -1026.335778250; Eh | |||
 | 6-Dec-2023 | plus-0_05 | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Restricted geometry optimization | U-DFT | def-TZVP; def2-TZVP | -1026.336394729; Eh |
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