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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-bare-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11477.59047728; 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 | guest-water-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | DFT | def2-TZVP | -76.42192530294; Eh | |||
| 21-Jun-2023 | guest-co2-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | DFT | def2-TZVP | -188.5835184840; Eh | |||
| 21-Jun-2023 | CMS2-amine-water-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11557.97375791; 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-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11634.45177974; Eh | |||
| 21-Jun-2023 | CMS2-bare-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11481.49565642; Eh | |||
| 21-Jun-2023 | CMS2-co2-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11670.18328306; Eh | |||
| 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 |
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