Browsing by Subject Epoxidation
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 21-Oct-2020 | 2 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
![]() | 21-Oct-2020 | 3a | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
![]() | 21-Oct-2020 | 3b | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
![]() | 21-Oct-2020 | 4 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
![]() | 28-Dec-2020 | adduct_Zr-OH-HP-H2O | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2045.34378599; Eh | |||
![]() | 28-Dec-2020 | adduct_Zr-OOH-H2O | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1968.90521632; Eh | |||
![]() | 28-Dec-2020 | dimer_Zr-(OH)2-Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3634.68429422; Eh | |||
![]() | 28-Dec-2020 | dimer_Zr-(OO)(OH)-Zr_monoprotonated | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3709.80517802; Eh | |||
![]() | 28-Dec-2020 | dimer_Zr-(OO)-Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3633.36405647; Eh | |||
![]() | 28-Dec-2020 | dimer_Zr-(OO)2-Zr_diprotonated | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3784.92140406; Eh | |||
![]() | 28-Dec-2020 | dimer_Zr-(OOH)(OH)-Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3709.80230067; Eh | |||
![]() | 27-May-2024 | PW9_Ti-Oallyl-OOH_HOSi | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | GENECP | - | |||
![]() | 27-May-2024 | PW9_TiOO_OH-Si | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | GENECP | - | |||
![]() | 27-May-2024 | PW9_TiOOH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | GENECP | - | |||
![]() | 27-May-2024 | PW9_TS-H | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | GENECP | - | |||
![]() | 27-May-2024 | PW9_TS-Ole | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | GENECP | - | |||
![]() | 27-May-2024 | PW9_TS-Otrans | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | GENECP | - | |||
![]() | 27-May-2024 | SbW9_Ti-Oallyl-OOH_HOSi | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | GENECP | - | |||
![]() | 27-May-2024 | SbW9_TiOO_OH-Si | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | GENECP | - | |||
![]() | 27-May-2024 | SbW9_TiOOH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | GENECP | - |