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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Mar-2024 | /Gas_phase CO2(g)-40deg | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -21.79996532; eV | |||
 | 1-Mar-2024 | /Gas_phase CO2(g)-50deg | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -21.02338586; eV | |||
 | 1-Mar-2024 | /Gas_phase CO2(g)-60deg | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -19.93355428; eV | |||
 | 1-Mar-2024 | /Gas_phase CO2(g)-C-shift-1 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -22.95020123; eV | |||
 | 1-Mar-2024 | /Gas_phase CO2(g)-C-shift-2 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -22.84263774; eV | |||
 | 1-Mar-2024 | /Gas_phase CO2(g)-C-shift-3 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -22.66141095; eV | |||
 | 1-Mar-2024 | /Gas_phase CO2(g)-C-shift-4 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -22.40354541; eV | |||
 | 1-Mar-2024 | /Gas_phase CO2(g)-C-shift-5 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -22.06478635; eV | |||
 | 1-Mar-2024 | /Gas_phase COH(g) | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -15.29867866; eV | |||
 | 1-Mar-2024 | /Gas_phase COOH(g) | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -24.38171752; eV | |||
 | 1-Mar-2024 | /Gas_phase H(g) | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -1.11763250; eV | |||
 | 1-Mar-2024 | /Gas_phase H2(g) | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -6.77533039; eV | |||
 | 1-Mar-2024 | /Gas_phase H2O(g) | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -14.25038397; eV | |||
 | 1-Mar-2024 | /Gas_phase HCO(g) | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -17.09030155; eV | |||
 | 1-Mar-2024 | /Gas_phase HCOO(g) | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -24.07834932; eV | |||
 | 1-Mar-2024 | /Gas_phase HCOOH(g) | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -29.74819462; eV | |||
 | 1-Mar-2024 | /Gas_phase HCOOH(g)-CO-stretching-10 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -29.50276971; eV | |||
 | 1-Mar-2024 | /Gas_phase HCOOH(g)-CO-stretching-15 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -29.26791048; eV | |||
 | 1-Mar-2024 | /Gas_phase HCOOH(g)-CO-stretching-20 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -28.99979530; eV | |||
 | 1-Mar-2024 | /Gas_phase HCOOH(g)-CO-stretching-5 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -29.67694413; eV |