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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Nov-2017 | ss-RhCu-0011 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -296.22024200; eV | |||
 | 28-Nov-2017 | ss-RhCd-0000 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Geometry optimization | - | - | -249.77475453; eV | |||
 | 9-May-2016 | H2O | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | - | -76.3517018433; Eh | |||
 | 28-Nov-2017 | ss-RhCd-0011 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -257.33853547; eV | |||
 | 28-Nov-2017 | ss-RhCu-0000 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Geometry optimization | - | - | -288.75057411; eV | |||
 | 9-May-2016 | O2 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UPBEPBE | - | -150.189324272; Eh | |||
 | 29-Jan-2016 | b-P-4+_Frequency_Calculation | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RPBEPBE | 6-311G(d,p); LANL2DZ | -880.739811516; Eh | |||
 | 29-Jan-2016 | TS3(Freq) | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RPBEPBE | 6-311G(d,p); LANL2DZ | -5146.12281564; Eh | |||
 | 29-Jan-2016 | TS3(Opt) | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | 6-311G(d,p); LANL2DZ | -5146.12281564; Eh | |||
 | 24-Jan-2020 | /ts_freq/Rh R2 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Frequencies | DFT | - | -267.70451848; eV |
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