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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2020 | /freq/intermediates/Ag/CCl top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -108.19360827; eV | |||
 | 6-Aug-2020 | /freq/intermediates/Ag/CCl hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -109.58339396; eV | |||
 | 6-Aug-2020 | /freq/intermediates/Ag/CHCl hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -113.54708678; eV | |||
 | 6-Aug-2020 | /freq/intermediates/Ag/CHCl fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -113.55023432; eV | |||
 | 6-Aug-2020 | /freq/intermediates/Ag/CH2I top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -117.30696577; eV | |||
 | 6-Aug-2020 | /freq/intermediates/Ag/CF top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -109.67932162; eV | |||
 | 6-Aug-2020 | /freq/intermediates/Ag/CCl fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -109.63400291; eV | |||
 | 6-Aug-2020 | /freq/interactions/Rh Cl_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -243.48772851; eV | |||
 | 6-Aug-2020 | /opt/intermediates/Ir/CH3I bri | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -328.38099171; eV | |||
 | 6-Aug-2020 | /freq/intermediates/Ag/CH2F2 lesser | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -123.95655258; eV |
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