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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Jun-2023 | guest-water-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | DFT | def2-TZVP | -76.42192530294; Eh | |||
| 21-Jun-2023 | guest-co2-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | DFT | def2-TZVP | -188.5835184840; Eh | |||
| 21-Jun-2023 | guest-water-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | DFT | def2-TZVP | -76.37750817190; Eh | |||
| 21-Jun-2023 | guest-co2-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | DFT | def2-TZVP | -188.4665035023; Eh | |||
| 21-Jun-2023 | guest-water | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | DFT | def2-TZVP | -76.37725426959; Eh | |||
| 21-Jun-2023 | guest-co2 | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | DFT | def2-TZVP | -188.4802368292; Eh | |||
| 21-Jun-2023 | guest-water-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | DFT | def2-TZVP | -76.45614645514; Eh | |||
| 21-Jun-2023 | guest-co2-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | DFT | def2-TZVP | -188.6691260876; Eh | |||
| 21-Jul-2023 | Rina_S1 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point Excited state | DFT | def2-TZVP | -2590.713595119; Eh |
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