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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/II_NO2_Cpstar II_NO2_Cpstar | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1408.20271049; Eh | |||
![]() | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S33 S33 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1099.04343646; Eh | |||
![]() | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S34 S34 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1314.30474815; Eh | |||
![]() | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/AgI AgI | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ GENECP | -157.233292641; Eh | |||
![]() | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/II_NO2_Cpstar II_NO2_Cpstar_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1408.5367725; Eh | |||
![]() | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S33 S33_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1099.2789928; Eh | |||
![]() | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S34 S34_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1314.6061746; Eh | |||
![]() | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/AgI AgI_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -157.2362653; Eh | |||
![]() | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TSCH2_4 TSCH2_4 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1688.41658715; Eh | |||
![]() | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S5 S5 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1727.77865837; Eh |
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