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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jan-2019 | /Solv_Opt/wB97XD/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G** | -1690.95469869; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/Reactants/Iodide Iodide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RwB97XD | - | -11.5741245133; Eh | ||||
1-Dec-2017 | /Racemization/TS_H/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.91332746; Eh | ||||
1-Dec-2017 | /Racemization/TS_H/Alk_FC Alk_FC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.92052706; Eh | ||||
1-Dec-2017 | /Racemization/TS_H/Scan/DZP DZP | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.47243730; Eh | ||||
1-Dec-2017 | /Racemization/TS_H/Scan/DZP/Zoom_TZDP Zoom_TZDP | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.92009403; Eh | ||||
1-Dec-2017 | /Racemization/TS_Rac TS_Rac | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -456.389672738; Eh | ||||
1-Dec-2017 | /Racemization/TS_Rac/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -456.264743798; Eh | ||||
1-Dec-2017 | /Racemization/From6RingTo5/No_Cat No_Cat | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -456.726372899; Eh | ||||
1-Dec-2017 | /Racemization/TS_Rac/Int_Rac Int_Rac | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.274453586; Eh |
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- 447 Alcohols
- 447 Aluminum
- 447 Carbon dioxide fixation
- 447 Cyclic carbonates
- 447 Epoxy-alcohols
- 447 Glycidol
- 447 Homogeneous catalysis
- 447 IR spectroscopy
- 447 NMR spectroscopy
- 447 Reaction mechanisms
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