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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Feb-2018 | B | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -897.593624927; Eh | |||
 | 20-Feb-2018 | B | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Frequencies | - | - | -448.64546622; eV | |||
 | 26-Mar-2018 | B | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | PBE | - | -321.90496801; eV | |||
 | 29-Jan-2016 | b-B-4+_Optimisation_and_Frequency_Calculation | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | 6-311G(d,p); LANL2DZ | -880.734016176; Eh | |||
 | 29-Jan-2016 | b-M-4+_Optimisation_and_Frequency_Calculation | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-311G(d,p); LANL2DZ | -880.737464017; Eh | |||
 | 27-Feb-2018 | B-OtBu | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -487.128328138; Eh | |||
 | 29-Jan-2016 | b-P-4+_Frequency_Calculation | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RPBEPBE | 6-311G(d,p); LANL2DZ | -880.739811516; Eh | |||
 | 29-Jan-2016 | b-P-4+_Optimisation | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-311G(d,p); LANL2DZ | -880.739811516; Eh | |||
 | 21-Oct-2016 | b1 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 26-Mar-2018 | B1 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -711.33672930; eV | |||
 | 30-Oct-2018 | b1_clean | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -202554.115288; eV | |||
| 30-Oct-2018 | b1_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -203418.879521; eV | |||
| 30-Oct-2018 | b1_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -203456.425546; eV | |||
| 30-Oct-2018 | b1_OOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -204324.236762; eV | |||
| 30-Oct-2018 | b1nO1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -203421.468372; eV | |||
| 30-Oct-2018 | b1nOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -203457.720578; eV | |||
| 30-Oct-2018 | b1nOOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -204325.449562; eV | |||
 | 26-Mar-2018 | B2 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -711.44619555; eV | |||
| 14-Nov-2017 | B2pin2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -508.161166289; Eh | |||
 | 27-Feb-2018 | B2pin2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -507.994161667; Eh |