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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Feb-2018 | F | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Frequencies | - | - | -457.51958861; eV | |||
 | 15-Feb-2023 | F | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1353.53985109; Eh | |||
 | 27-Mar-2023 | F' | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4539.34236015; Eh | |||
 | 29-Jan-2016 | f-B-4+_Optimisation_and_Frequency_Calculation | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | 6-311G(d,p); LANL2DZ | -880.734148140; Eh | |||
 | 22-Sep-2023 | F-e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1635.65184731; Eh | |||
 | 12-Apr-2017 | f-Li-PB_HSE03_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -625.60976555; eV | |||
 | 12-Apr-2017 | f-Li-PB_HSE03_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -625.65091212; eV | |||
 | 12-Apr-2017 | f-Li-PB_PBEsol+U_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -441.92987934; eV | |||
 | 12-Apr-2017 | f-Li-PB_PBEsol+U_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -442.10314117; eV | |||
 | 12-Apr-2017 | f-Li2-PW_HSE03_dos | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Single point | - | - | -641.16820863; eV | |||
 | 12-Apr-2017 | f-Li2-PW_HSE03_optimisation | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -641.30601923; eV | |||
 | 12-Apr-2017 | f-Li2-PW_PBEsol+U_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -457.30580363; eV | |||
 | 12-Apr-2017 | f-Li2-PW_PBEsol+U_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -457.24315097; eV | |||
 | 22-Sep-2023 | F-m | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1169.77827891; Eh | |||
 | 29-Jan-2016 | f-M-4+_Frequency_Calculation | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RPBEPBE | 6-311G(d,p); LANL2DZ | -880.739756237; Eh | |||
 | 29-Jan-2016 | f-M-4+_Optimisation | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-311G(d,p); LANL2DZ | -880.739756237; Eh | |||
 | 12-Apr-2017 | f-Na-PB_HSE03_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Single point | - | - | -625.87501968; eV | |||
 | 12-Apr-2017 | f-Na-PB_HSE03_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -627.98732086; eV | |||
 | 12-Apr-2017 | f-Na-PB_PBEsol+U_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -438.85234722; eV | |||
 | 12-Apr-2017 | f-Na-PB_PBEsol+U_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -439.09224884; eV |