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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2020 | CHOH_on_Pb_of_PbOdAu3p_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -160.05733459; eV | |||
 | 10-Feb-2020 | COOH_on_O_of_PbOdAu3p_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -164.17929363; eV | |||
 | 10-Feb-2020 | CHO_on_Pb_of_PbOdAu3p_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -156.42993725; eV | |||
 | 10-Feb-2020 | CH_on_Pb_of_PbOdAu3p_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -148.82942223; eV | |||
 | 30-Jun-2020 | i202201 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -156.26958574; eV | |||
 | 30-Jun-2020 | i131101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -152.92910124; eV | |||
 | 30-Jun-2020 | i210101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -146.42617528; eV | |||
 | 24-Jul-2020 | Mo6O20_2H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 24-Jul-2020 | Mo6O20_1H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 24-Jul-2020 | Mo6O20_0H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - |
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