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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 I_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1265.8592791; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET 7 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -1877.78424617; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TSS28_S29 TSS28-S29 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1394.59593581; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TSS28_S29 TSS28-S29_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1394.8517558; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/III III | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1007.20332418; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/III III_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1007.4349457; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/2b 2b | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -1181.34099213; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/2b 2b_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1181.4860893; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S23 S23 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1263.85302210; Eh | ||||
23-Mar-2020 | /Paper/Outputs_Inputs_CGET/1j 1j_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -436.7298145; 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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