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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-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11551.02550903; 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 | CMS1-amine-water-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11551.08667801; Eh | |||
| 21-Jun-2023 | CMS1-amine-water-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11557.97189907; 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-bare-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11477.59047728; Eh | |||
| 21-Jun-2023 | CMS1-bare-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11474.68544524; Eh | |||
| 21-Jun-2023 | CMS1-bare-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11481.49306683; 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-co2-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11663.12192259; Eh | |||
| 21-Jun-2023 | CMS1-co2-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11666.19018068; Eh | |||
| 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 | CMS1-co2-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11663.17210781; Eh | |||
| 21-Jun-2023 | CMS1-co2-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11670.18110296; Eh | |||
| 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 | CMS2-1water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11551.02521270; 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 | CMS2-1water-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11551.08903576; Eh | |||
| 21-Jun-2023 | CMS2-1water-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11557.97367054; Eh | |||
| 21-Jun-2023 | CMS2-2water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11627.42376248; Eh |