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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2017 | TSPA | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | lanl2dz; 6-31+g(d) | -2856.21677656; Eh | |||
 | 1-Dec-2016 | /ts_frequency 22_24_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -669.88912381; eV | |||
 | 9-Oct-2017 | pyrrole_on_Au(100) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -311.87719575; eV | |||
 | 9-Oct-2017 | aniline-on-Au(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -342.20418109; eV | |||
 | 9-Oct-2017 | pyridine-on-Au(100) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -320.60770352; eV | |||
 | 29-Sep-2017 | TSminor_d_phenyl | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -3829.50736302; Eh | |||
 | 29-Sep-2017 | 5_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | lanl2dz; 6-31+g(d) | -2528.91819204; Eh | |||
 | 1-Dec-2016 | /intermediateds 11_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -664.10694727; eV | |||
 | 1-Dec-2016 | /intermediateds 27_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -657.41836135; eV | |||
 | 1-Dec-2016 | /intermediateds 11_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -663.56288627; eV |
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