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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 | |||
 | 22-Feb-2020 | B | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3101.08521231; Eh | |||
 | 2-Apr-2020 | B-2_doublet_(Cu-NO) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -2269.08711119; Eh | |||
| 2-Apr-2020 | B-3_doublet_(Cu-NO) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -2269.07434112; Eh | |||
 | 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 | |||
| 24-Apr-2020 | B-defect_bdef-dis | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -3722.20434197; eV | |||
| 24-Apr-2020 | B-defect_bdef-pris | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -3722.66010645; eV | |||
| 24-Apr-2020 | B-defect_bdef-sub | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -3722.19562668; eV | |||
| 24-Apr-2020 | B-defect_bdef-sub2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -3722.71341774; eV | |||
| 24-Apr-2020 | B-defect_bdef-surf | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -3721.90530185; eV | |||
 | 25-Apr-2020 | B-Int1b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4167.38134937; Eh | |||
 | 25-Apr-2020 | B-Int1d | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4167.37466010; Eh | |||
 | 25-Apr-2020 | B-Int2b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4167.37236583; Eh | |||
 | 25-Apr-2020 | B-Int2d | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4167.38367926; Eh | |||
 | 25-Apr-2020 | B-Int3b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4241.19177511; Eh | |||
 | 25-Apr-2020 | B-Int3d | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4241.19076567; Eh | |||
 | 25-Apr-2020 | B-Int4b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4241.21208077; Eh | |||
 | 25-Apr-2020 | B-Int4d | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4241.21640352; Eh |