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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_1Q | 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 | turbo-pbe0 | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def-TZVP | -1251.199049223; Eh | |||
 | 6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.836394; eV | |||
 | 6-Dec-2023 | pbe0-d3 | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def-TZVP; def2-TZVP | -1026.373266488; Eh | |||
 | 6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.348429; eV | |||
 | 6-Dec-2023 | pbe0 | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def-TZVP; def2-TZVP | -1026.336608067; Eh | |||
 | 6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.509677; eV | |||
 | 6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -0.962288; eV | |||
 | 6-Dec-2023 | m06 | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def-TZVP; def2-TZVP | -1026.601457979; Eh |
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