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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_F_Cpstar II_F_Cpstar | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1302.98609836; Eh | ||||
21-Jun-2019 | /wB97X-D Int-Ni | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1712.99761187; Eh | ||||
21-Jun-2019 | /wB97X-D Product | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -814.925707071; Eh | ||||
21-Jun-2019 | /wB97X-D TS3CsB-O | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -1446.27348492; Eh | ||||
21-Jun-2019 | /wB97X-D Prev-model | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1014.99698831; Eh | ||||
21-Jun-2019 | /wB97X-D Int1-Ni | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1015.04707058; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TS_F_Cpstar_II_III/NBO TS_F_Cpstar_II_III_nbo | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1302.9533769; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S13 S13_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -984.1509391; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/2d 2d | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -616.430494637; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TSS22_VII TSS22-VII | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -2333.77770912; Eh |
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Subject
- 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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