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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
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 | ||||
21-Jun-2018 | /THF_solvent/Clusters_THF Cluster-2_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(d) | -464.765044999; 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 | /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 |
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