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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 | CMS1-co2-4water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11968.72662861; Eh | ||||
21-Jun-2023 | CMS1-6water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11933.06136997; Eh | ||||
21-Jun-2023 | CMS1-5water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11856.64372231; Eh | ||||
21-Jun-2023 | CMS1-4water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11780.23284482; Eh | ||||
21-Jun-2023 | CMS1-amine-water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11551.02550903; Eh | ||||
21-Jun-2023 | CMS1-2water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11627.42506738; Eh |
Results 1-10 of 20 (Search time: 0.002 seconds).