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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 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 | |||
 | 1-Mar-2024 | /Gas_phase HCOOH(g)-CO-stretching-m10 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -29.29815814; eV | |||
 | 1-Mar-2024 | /Gas_phase HCOOH(g)-CO-stretching-m15 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -28.54049020; eV | |||
 | 1-Mar-2024 | /Gas_phase HCOOH(g)-CO-stretching-m20 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -27.17495016; eV | |||
 | 1-Mar-2024 | /Gas_phase HCOOH(g)-CO-stretching-m5 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -29.65361481; eV | |||
 | 1-Mar-2024 | /Gas_phase O(g) | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -1.54696159; eV | |||
 | 1-Mar-2024 | /Gas_phase O2(g) | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -3.81428115; eV | |||
 | 1-Mar-2024 | /Gas_phase OH(g) | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -7.55684642; eV | |||
 | 12-Sep-2017 | /Gaussian09_calculations/opt SI_opt | Roser, Morales | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UBP86 | 6-31g(d,p); SDD | -4002.85870815; Eh | |||
 | 12-Sep-2017 | /Gaussian09_calculations/opt SI_raman | Roser, Morales | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | UBP86 | 6-31g(d,p); SDD | -4002.85874846; Eh |