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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 ATS1_A | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); lanl2dz | -1793.92095773; Eh | |||
 | 26-Sep-2016 | /organic benzene | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d) | -232.071401356; Eh | |||
 | 24-Jan-2020 | /opt/Rh/CBr fcc | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -261.67046987; eV | |||
 | 24-Jan-2020 | /opt/Ni/CH2 top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -203.51188740; eV | |||
 | 26-Sep-2016 | /Gold TS_rotationAB | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); lanl2dz | -1793.92433668; Eh | |||
 | 26-Sep-2016 | /Silver ATS1_B | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1804.21693480; Eh | |||
 | 26-Sep-2016 | /Gold metallocarbene | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1561.81065786; Eh | |||
 | 26-Sep-2016 | /Gold ITS1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); lanl2dz | -1793.92520528; Eh | |||
 | 26-Sep-2016 | /Silver ATS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); lanl2dz | -1804.23325722; Eh | |||
 | 21-Oct-2016 | b6t | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - |
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