Browsing by Author Pablo-García, Sergio
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
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6-Aug-2020 | /freq/gasses CH2Cl2 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -20.85170886; eV | ||||
6-Aug-2020 | /freq/gasses CH2F2 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -24.40634482; eV | ||||
6-Aug-2020 | /freq/gasses CH2I2 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -18.53863968; eV | ||||
6-Aug-2020 | /freq/gasses CH3Cl | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -22.43646551; eV | ||||
6-Aug-2020 | /freq/gasses CH3F | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -23.97163700; eV | ||||
6-Aug-2020 | /freq/gasses CH3I | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -21.32902711; eV | ||||
6-Aug-2020 | /freq/gasses CHCl | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -11.04593904; eV | ||||
6-Aug-2020 | /freq/gasses CHF | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -12.35239182; eV | ||||
6-Aug-2020 | /freq/gasses CHI | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -9.87567364; eV | ||||
6-Aug-2020 | /freq/gasses Cl2 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -3.57508520; eV | ||||
6-Aug-2020 | /freq/gasses F2 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -3.55083518; eV | ||||
6-Aug-2020 | /freq/gasses HCl | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -6.09696295; eV | ||||
6-Aug-2020 | /freq/gasses HF | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -7.88078782; eV | ||||
6-Aug-2020 | /freq/gasses HI | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -4.76515725; eV | ||||
6-Aug-2020 | /freq/gasses I2 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -0.04732838; eV | ||||
6-Aug-2020 | /freq/interactions/Ag Br_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -114.02375204; eV | ||||
6-Aug-2020 | /freq/interactions/Ag Cl_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -114.30268526; eV | ||||
6-Aug-2020 | /freq/interactions/Co Br_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -261.63328386; eV | ||||
6-Aug-2020 | /freq/interactions/Co Cl_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -261.95647589; eV | ||||
6-Aug-2020 | /freq/interactions/Cu Br_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -149.91133587; eV |