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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2019 | L-Cysteine_crystal | Morales-Vidal, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -322.72283292; eV | |||
 | 28-Mar-2019 | L-cysteiene_gas_phase | Morales-Vidal, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -79.07512475; eV | |||
 | 28-Mar-2019 | Au_bulk | Morales-Vidal, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -15.48154533; eV | |||
 | 28-Mar-2019 | /Low_coverage/Configurational_space (321)_configuration_C2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -299.30285217; eV | |||
 | 28-Mar-2019 | /Low_coverage/Configurational_space (321)_configuration_B | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -302.57316608; eV | |||
 | 28-Mar-2019 | /Low_coverage/Configurational_space (321)_configuration_D | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -302.54252993; eV | |||
 | 28-Mar-2019 | /Low_coverage/Configurational_space (111)_configuration_D | Morales-Vidal, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -306.64795949; eV | |||
 | 28-Mar-2019 | /Low_coverage (111) | Morales-Vidal, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -307.06474928; eV | |||
 | 28-Mar-2019 | /Low_coverage (110) | Morales-Vidal, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -338.04804260; eV | |||
 | 28-Mar-2019 | /Low_coverage (100) | Morales-Vidal, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -302.45176564; eV |
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