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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-co2-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11663.12192259; Eh | |||
| 21-Jun-2023 | CMS1-bare-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11474.62362290; 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 | CMS2-amine-water-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11551.08792605; Eh | |||
| 21-Jun-2023 | CMS2-1water-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11551.08903576; Eh | |||
| 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 |
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