Browsing by Author Solé-Daura, Albert
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 14-May-2018 | /NbL Nb-oxo_L | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 14-May-2018 | /NbL Nb_OH_OOH_L | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 14-May-2018 | /NbL NbOO_L | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 14-May-2018 | /NbL TS1-activ_L | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 14-May-2018 | /NbL TS2-activ_L | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 14-May-2018 | /NbL TS_NbOO-CyH_L | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 14-May-2018 | /NbL-H NbOH_LH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 14-May-2018 | /NbL-H NbOO_LH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 14-May-2018 | /NbL-H NbOOH-dihap_LH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 14-May-2018 | /NbL-H NbOOH-monohap_LH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 14-May-2018 | /NbL-H TS-activ_LH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 14-May-2018 | /NbL-H TS_Htransfer_LH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | - | -1901.95000706; Eh | |||
![]() | 14-May-2018 | /NbL-H TS_NbOO-CyH_peroxopath_LH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 14-May-2018 | /NbL-H TS_NbOOH-CyH_Oalpha_LH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 14-May-2018 | /NbL-H TS_NbOOH-CyH_Obeta_LH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 21-Oct-2020 | TS2-3a | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
![]() | 21-Oct-2020 | TS2-4 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
![]() | 21-Oct-2020 | TS3a | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
![]() | 21-Oct-2020 | TS3b | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
![]() | 21-Oct-2020 | TS4 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - |