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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Jun-2023 | CMS2-amine-water-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11554.03265498; Eh | |||
| 21-Jun-2023 | CMS2-2water-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11630.47748447; Eh | |||
| 21-Jun-2023 | CMS1-bare-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11481.49306683; Eh | |||
| 21-Jun-2023 | CMS1-co2-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11670.18110296; 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 |
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