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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-May-2023 | G | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3784.93712549; Eh | |||
 | 12-Sep-2025 | G | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4651.53745364; Eh | |||
 | 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 | |||
 | 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 |