New_Vistas_in_Transmetalation_with_Discrete_AgCF3_Species Collection home page
Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.
Please use this identifier to cite or link to this collection:
DOI: 10.19061/iochem-bd-1-82
This dataset derived results are published in:
Manuscript title: New Vistas in Transmetalation with Discrete “AgCF3” Species: Implications in Pd‐Mediated Trifluoromethylation Reactions
Journal: Chem. Eur. J.
Browse
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 35
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 21-Jun-2018 | /DMF_solvent/Cluster_DMF Cluster-1_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(d) | -248.438223841; Eh | |||
![]() | 21-Jun-2018 | /DMF_solvent/Cluster_DMF Cluster-7_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(d) | -1739.14073511; Eh | |||
![]() | 21-Jun-2018 | /DMF_solvent/Cluster_DMF Cluster-8_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(d) | -1987.58958653; Eh | |||
![]() | 21-Jun-2018 | /DMF_solvent/Cluster_DMF Cluster-5_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(d) | -1242.23522534; Eh | |||
![]() | 21-Jun-2018 | /DMF_solvent/Cluster_DMF Cluster-4_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(d) | -993.785438959; Eh | |||
![]() | 21-Jun-2018 | /DMF_solvent/Cluster_DMF Cluster-6_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(d) | -1490.68909612; Eh | |||
![]() | 21-Jun-2018 | /DMF_solvent/Cluster_DMF Cluster-2_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(d) | -496.885751227; Eh | |||
![]() | 21-Jun-2018 | /DMF_solvent/Cluster_DMF Cluster-3_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(d) | -745.332803858; Eh | |||
![]() | 21-Jun-2018 | /DMF_solvent Bc-Ligand_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(d) | -1112.00363093; Eh | |||
![]() | 21-Jun-2018 | /DMF_solvent 4b-ionpair_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | SDD; 6-31G(d) | -3441.68688851; Eh | |||
![]() | 21-Jun-2018 | /DMF_solvent 4a_dimer_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | SDD; 6-31G(d) | -3193.24580396; Eh | |||
![]() | 21-Jun-2018 | /DMF_solvent 4a_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | SDD; 6-31G(d) | -1596.59237767; Eh | |||
![]() | 21-Jun-2018 | /DMF_solvent 4b-cat-II_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | SDD; 6-31G(d) | -2867.89993197; Eh | |||
![]() | 21-Jun-2018 | /DMF_solvent 4b-cat-I_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | SDD; 6-31G(d) | -2370.97819770; Eh | |||
![]() | 21-Jun-2018 | /DMF_solvent 4b-ani_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | SDD; 6-31G(d) | -822.211547005; Eh | |||
![]() | 21-Jun-2018 | /THF_solvent/Clusters_THF Cluster-7_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(d) | -1626.73348300; Eh | |||
![]() | 21-Jun-2018 | /THF_solvent/Clusters_THF Cluster-3_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(d) | -697.158312519; Eh | |||
![]() | 21-Jun-2018 | /THF_solvent/Clusters_THF Cluster-1_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(d) | -232.381992893; Eh | |||
![]() | 21-Jun-2018 | /THF_solvent/Clusters_THF Cluster-8_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(d) | -2091.52314217; Eh | |||
![]() | 21-Jun-2018 | /THF_solvent/Clusters_THF Cluster-4_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(d) | -929.550840310; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 35