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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/S24 S24 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1510.74976511; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S24 S24_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1511.0295938; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S12 S12 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -983.908090801; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S12 S12_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -984.1417227; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/ICp_star ICp_star | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1462.21288893; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/ICp_star ICp_star_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1462.4768822; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S15 S15 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -983.925435934; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S15 S15_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -984.1551916; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TSS26_VII TSS26-VII | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1885.00369202; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TSS26_VII TSS26-VII_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1885.3511315; Eh |
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- 608 Homogeneous catalysis
- 518 DFT
- 497 Reaction mechanisms
- 469 Alcohols
- 469 Carbon dioxide fixation
- 447 Aluminum
- 447 Cyclic carbonates
- 447 Epoxy-alcohols
- 447 Glycidol
- 447 IR spectroscopy
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