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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Aug-2016 | t6-8 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -3101.68271609; Eh | |||
 | 31-Aug-2016 | t22-9 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -2814.24923831; Eh | |||
 | 31-Aug-2016 | t7-8 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -3101.68560602; Eh | |||
 | 31-Aug-2016 | t17 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -3002.78059184; Eh | |||
 | 31-Aug-2016 | t16 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -3002.76902640; Eh | |||
 | 24-Jan-2020 | /opt_freq/Ru/CH2 top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -309.86128255; eV | |||
 | 24-Jan-2020 | /opt_freq/Rh/H hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -229.59215498; eV | |||
 | 17-Jul-2019 | NEB_2 | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -768.977867; eV | |||
 | 31-Aug-2016 | t15-16 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -3002.76212111; Eh | |||
 | 31-Aug-2016 | t17-18 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -3002.74689844; Eh |
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