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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/1ai 1ai_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -452.7611903; Eh | |||
![]() | 21-Jun-2019 | /wB97X-D TS1-model | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -1014.98638504; Eh | |||
![]() | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/II_F_Cpstar II_F_Cpstar_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1303.289261; Eh | |||
![]() | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TS_F_Cpstar_II_III TS_F_Cpstar_II_III_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1303.2572297; 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/S25 S25 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1510.76367060; 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 | |||
![]() | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TSS22_VII TSS22-VII_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -2334.1578077; Eh | |||
![]() | 21-Jun-2019 | /wB97X-D TS3CsB-C | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -1446.29430801; Eh | |||
![]() | 21-Jun-2019 | /wB97X-D TS1-pirrol | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -1693.07987212; Eh |
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Subject
- 642 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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Method
- 2 TD-FC