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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Aug-2018 | VI1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UBP86 | 6-31g(d); sdd | -1114.53076775; Eh | |||
 | 30-Aug-2018 | VI2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UBP86 | 6-31g(d); sdd | -1190.97590447; Eh | |||
 | 30-Aug-2018 | VI3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UBP86 | 6-31g(d); sdd | -1190.97000581; Eh | |||
 | 30-Aug-2018 | VI4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UBP86 | 6-31g(d); sdd | -1114.53756269; Eh | |||
 | 30-Aug-2018 | VI5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UBP86 | 6-31g(d); sdd | -1114.53717283; Eh | |||
 | 22-Feb-2020 | VI_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3061.1838732; Eh | |||
 | 15-Aug-2020 | /Vibrational-modes freq-CO3-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1865.62622190; eV | |||
 | 15-Aug-2020 | /Vibrational-modes freq-CO3-10 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1852.53531647; eV | |||
 | 15-Aug-2020 | /Vibrational-modes freq-CO3-11 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1852.64379268; eV | |||
 | 15-Aug-2020 | /Vibrational-modes freq-CO3-12 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1851.93884441; eV | |||
 | 15-Aug-2020 | /Vibrational-modes freq-CO3-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1865.21907001; eV | |||
 | 15-Aug-2020 | /Vibrational-modes freq-CO3-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1865.04456768; eV | |||
 | 15-Aug-2020 | /Vibrational-modes freq-CO3-4 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1865.02485313; eV | |||
 | 15-Aug-2020 | /Vibrational-modes freq-CO3-5 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1864.57692369; eV | |||
 | 15-Aug-2020 | /Vibrational-modes freq-CO3-6 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1864.03986052; eV | |||
 | 15-Aug-2020 | /Vibrational-modes freq-CO3-7 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1864.82390106; eV | |||
 | 15-Aug-2020 | /Vibrational-modes freq-CO3-8 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1851.94532391; eV | |||
 | 15-Aug-2020 | /Vibrational-modes freq-CO3-9 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1852.25567298; eV | |||
 | 30-Aug-2018 | VII | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UBP86 | 6-31g(d); sdd | -1386.11820996; Eh | |||
 | 22-Feb-2020 | VII | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.29737165; Eh |