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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Feb-2018 | A | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1126.70258992; Eh | |||
 | 26-Mar-2018 | A | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -502.71135114; eV | |||
 | 26-Mar-2018 | A1 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -632.14220602; eV | |||
 | 20-Feb-2018 | A1_(A) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -355.74262677; eV | |||
 | 30-Oct-2018 | a1_clean | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Single point | pbe | Ultrasoft | -196888.835360; eV | |||
| 30-Oct-2018 | a1_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -197755.652585; eV | |||
| 30-Oct-2018 | a1_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -197792.552328; eV | |||
| 30-Oct-2018 | a1_OOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -198660.250974; eV | |||
 | 26-Mar-2018 | A1a | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -632.17100266; eV | |||
 | 26-Mar-2018 | A1b | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -632.14541995; eV | |||
 | 26-Mar-2018 | A1c | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -632.15490732; eV | |||
 | 20-Feb-2018 | A2 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -665.31417151; eV | |||
 | 26-Mar-2018 | A2 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -632.82571537; eV | |||
 | 20-Feb-2018 | A3 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -665.34279435; eV | |||
 | 26-Mar-2018 | A3 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -633.56368357; eV | |||
 | 20-Feb-2018 | A4 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -355.43437885; eV | |||
 | 26-Mar-2018 | A4 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -633.69913096; eV | |||
 | 26-Mar-2018 | A5 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Frequencies | PBE | - | -567.31843458; eV | |||
 | 26-Mar-2018 | A6 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -633.56975145; eV | |||
 | 26-Mar-2018 | A7 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -633.66663040; eV |