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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/1r 1r | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -575.125231862; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S10 S10 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1688.47964934; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/III_NO2_Cpstar III_NO2_Cpstar | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1408.20143269; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TSVIprima_S34 TSVIprima_S34 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1473.31366354; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S26 S26 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1885.00364195; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/III_NO2_Cpstar III_NO2_Cpstar_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1408.5340457; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S17 S17_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1301.4451425; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/V_prima/NBO V_prima | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1099.0800776; Eh |
Results 391-398 of 398 (Search time: 0.001 seconds).