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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 | CMS1-2water-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2956.69437974; eV | ||||
21-Jun-2023 | CMS1-water-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2943.52071608; eV | ||||
21-Jun-2023 | CMS2-water-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2943.59298677; eV | ||||
21-Jun-2023 | CMS2-CO2-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2949.79160778; eV | ||||
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 |
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