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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Jun-2023 | CMS1-amine-water-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11551.08667801; Eh | |||
| 21-Jun-2023 | CMS2-2water-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11627.49057506; Eh | |||
| 21-Jun-2023 | CMS2-bare-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11474.68774928; Eh | |||
| 21-Jun-2023 | CMS2-co2-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11663.17390145; Eh | |||
| 21-Jun-2023 | CMS1-bare-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11477.59047728; Eh | |||
| 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 | CMS1-amine-water-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11554.03388805; Eh | |||
| 21-Jun-2023 | CMS2-1water-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11554.03383783; Eh | |||
| 21-Jun-2023 | CMS1-2water-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11630.48163728; Eh |
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