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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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/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/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 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 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-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 | /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-7_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(d) | -1626.73348300; Eh |
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