Browsing by Author Strugovshchikov, Evgenii
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Dec-2023 | 1_propyl | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -310.08363478; eV | |||
 | 17-Dec-2023 | 1_propylidene | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.83599934; eV | |||
 | 17-Dec-2023 | 2_propenyl | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.87663606; eV | |||
 | 17-Dec-2023 | 2_propyl | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.90685069; eV | |||
 | 17-Dec-2023 | 2_propylidene | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.61834220; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_103 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -310.09226726; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_120 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -310.03323309; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_136 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.34182972; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_152 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.16842936; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_168 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.23580864; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_183 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.36535393; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_199 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.55124456; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_214 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.71009230; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_228 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.83838698; eV | |||
 | 1-Mar-2024 | /Gas_phase C(g) | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -1.26153992; eV | |||
 | 1-Mar-2024 | /Gas_phase CO(g) | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -14.80487855; eV | |||
 | 1-Mar-2024 | /Gas_phase CO2(g) | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -22.99415424; eV | |||
 | 1-Mar-2024 | /Gas_phase CO2(g)-10deg | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -22.91780751; eV | |||
 | 1-Mar-2024 | /Gas_phase CO2(g)-20deg | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -22.70923558; eV | |||
 | 1-Mar-2024 | /Gas_phase CO2(g)-30deg | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -22.34584349; eV |