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/interactions/Cu Cl_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -150.23359291; eV | ||||
6-Aug-2020 | /freq/interactions/Ir Br_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -299.07329432; eV | ||||
6-Aug-2020 | /freq/interactions/Ir Cl_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -299.27980874; eV | ||||
6-Aug-2020 | /freq/interactions/Ni Br_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -200.73771573; eV | ||||
6-Aug-2020 | /freq/interactions/Ni Cl_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -201.06749806; eV | ||||
6-Aug-2020 | /freq/interactions/Pt Br_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -216.86864986; eV | ||||
6-Aug-2020 | /freq/interactions/Pt Cl_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -217.01246294; eV | ||||
6-Aug-2020 | /freq/interactions/Rh Br_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -243.26996813; 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 | /freq/interactions/Ru Br_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -311.63967213; eV | ||||
6-Aug-2020 | /freq/interactions/Ru Cl_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -311.90554058; 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/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/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/CF fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -111.24982877; eV | ||||
6-Aug-2020 | /freq/intermediates/Ag/CF hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -111.19022211; 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/CH2Cl top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -117.97987469; eV | ||||
6-Aug-2020 | /freq/intermediates/Ag/CH2Cl2 lesser | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -120.51677945; eV | ||||
6-Aug-2020 | /freq/intermediates/Ag/CH2F top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -119.29172191; eV |