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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Feb-2016 | Scan2a1-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G* | -1998.40004869; Eh | |||
 | 29-Feb-2016 | TS2a1-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1998.45908996; Eh | |||
 | 6-May-2019 | CP-4Pd-i22 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1131.32089443; eV | |||
 | 29-Feb-2016 | Int3b2-trans-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2652.79636064; Eh | |||
 | 29-Feb-2016 | Int4b-trans-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2652.78016440; Eh | |||
 | 29-Feb-2016 | TS4b-trans-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2652.77192740; Eh | |||
 | 29-Feb-2016 | Int4b-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2652.71858804; Eh | |||
 | 29-Feb-2016 | Int3b2-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2652.74135845; Eh | |||
 | 24-Jan-2020 | /opt_freq/Ru/CH fcc | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -307.05824438; eV | |||
 | 15-Mar-2021 | /011_vacancies 2 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1038.08784720; eV |
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