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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-3Pd-i12 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1104.57313877; eV | |||
 | 31-Aug-2016 | t11-12 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -3101.68108572; Eh | |||
 | 31-Aug-2016 | t7-8´ | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -3101.67747456; Eh | |||
 | 24-Jan-2020 | /opt_freq/Rh/CH3Br fcc | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -247.76245167; eV | |||
 | 31-Aug-2016 | t18 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -2814.27713787; Eh | |||
 | 31-Aug-2016 | t19 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -2814.26664743; Eh | |||
 | 24-Jan-2020 | /opt_freq/Ru/CBr fcc | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -305.37174471; eV | |||
 | 24-Jan-2020 | /opt_freq/Ru/CH top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -305.91822046; eV | |||
 | 31-Aug-2016 | aniline | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | - | -287.391810773; Eh | |||
 | 6-May-2019 | CP-3Pd-i13 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1104.77489776; eV |
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