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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-May-2019 | CP-4Pd-i14 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1103.90170384; eV | |||
 | 30-Jun-2020 | i221105 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -157.47502150; eV | |||
 | 29-Feb-2016 | Int3a2-cis-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2652.81109553; Eh | |||
 | 29-Feb-2016 | Int4a-cis-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2652.79316762; Eh | |||
 | 29-Feb-2016 | TS4a-cis-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2652.79160072; Eh | |||
 | 29-Feb-2016 | TS4a-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-311G** | -2652.73477951; Eh | |||
 | 29-Feb-2016 | Scan4a-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -2652.02161227; Eh | |||
 | 24-Jan-2020 | /ts/Co R4 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -265.04355640; eV | |||
 | 6-May-2019 | CP-4Pd-i25 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1139.52109078; eV | |||
 | 6-May-2019 | CP-4Pd-i15 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1093.45923667; eV |
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