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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Jun-2023 | CMS1-1water-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11554.03482894; Eh | |||
| 21-Jun-2023 | CMS2-bare-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11477.59027433; 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 | CMS2-co2-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11666.18832140; Eh | |||
| 21-Jun-2023 | RFW-CMS1-water-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2943.54061139; eV | |||
| 21-Jun-2023 | RFW-CMS1-CO2-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2949.86847974; eV | |||
| 21-Jun-2023 | RFW-CMS1-water-freq | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Frequencies | DFT | - | -2943.54061162; eV | |||
| 21-Jun-2023 | RFW-CMS2-CO2-Opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2949.78064943; eV | |||
| 21-Jun-2023 | RFW-CMS1-CO2-freq | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Frequencies | DFT | - | -2949.86848010; eV | |||
| 21-Jun-2023 | RFW-CMS2-CO2-freq | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Frequencies | DFT | - | -2949.78064966; eV |
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