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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/TSS30_S31 TSS30-S31_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1769.2040821; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TSS30_S31 TSS30-S31 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1768.87865481; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S14 S14 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -983.909383476; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S14 S14_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -984.1425614; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TS_F_Cpstar_II_III TS_F_Cpstar_II_III | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1302.95337695; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S13 S13 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -983.918836177; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TSS17_S18 TSS17-S18 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1301.17178878; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TSS17_S18 TSS17-S18_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1301.4129495; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/2d 2d_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -616.5227025; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TS_CF3_Cpstar_II_III TS_CF3_Cpstar_II_III | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1540.69260690; Eh |
Results 31-40 of 281 (Search time: 0.001 seconds).