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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-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2949.88580026; eV | |||
![]() | 21-Jun-2023 | CMS2-5water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11856.64274269; Eh | |||
![]() | 21-Jun-2023 | CMS2-6water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11933.05179661; Eh | |||
![]() | 21-Jun-2023 | CMS2-4water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11780.25373156; Eh | |||
![]() | 21-Jun-2023 | CMS2-amine-water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11551.02800301; Eh | |||
![]() | 21-Jun-2023 | CMS2-2water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11627.42376248; Eh | |||
![]() | 21-Jun-2023 | CMS2-1water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11551.02521270; Eh | |||
![]() | 21-Jun-2023 | CMS2-co2-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11663.12473059; Eh | |||
![]() | 21-Jun-2023 | CMS2-bare-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11474.62655964; Eh | |||
![]() | 21-Jun-2023 | CMS1-1water-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11557.97200395; Eh |
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