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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Sep-2016 | /Gold IInt1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1793.96869443; Eh | |||
 | 26-Sep-2016 | /organic 2H2O | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d) | -152.749167364; Eh | |||
 | 31-Aug-2016 | t4-5 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -3002.76438406; Eh | |||
 | 24-Jan-2020 | /opt_freq/Rh/CH3Br hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -247.83710370; eV | |||
 | 24-Jan-2020 | /opt_freq/Rh/C top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -233.10279161; eV | |||
 | 24-Jan-2020 | /ts/Cu R8 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -151.23060510; eV | |||
 | 26-Sep-2016 | /Gold Adduct_B_gold | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1793.92650156; Eh | |||
 | 26-Sep-2016 | /Gold ATS1_B | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1793.92057979; Eh | |||
 | 26-Sep-2016 | /Gold ITS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1946.72660628; Eh | |||
 | 26-Sep-2016 | /Gold ATS1_C | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); lanl2dz | -1793.91361836; Eh |
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