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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/No_CO2/Scan_Alter Scan_Alter | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-31G(D) | -2026.33463047; Eh | ||||
8-Oct-2019 | /Racemization/Al_Cat/TS_Rac/Int_Rac Int_Rac | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) | -456.274453586; Eh | ||||
8-Oct-2019 | /Racemization/Al_Cat/Ensemble Ensemble | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -783.847573025; Eh | ||||
8-Oct-2019 | /Racemization/Al_Cat/Int Int | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -456.397886704; Eh | ||||
8-Oct-2019 | /Racemization/Al_Cat/Ep_Alk Ep_Alk | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -267.772995968; Eh | ||||
8-Oct-2019 | /Racemization/Al_Cat/BnNH3 BnNH3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -327.364025657; Eh | ||||
8-Oct-2019 | /Racemization/Al_Cat/TS_Rac TS_Rac | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -456.389672738; Eh | ||||
8-Oct-2019 | /Racemization/Al_Cat/Prod Prod | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -456.399385675; Eh | ||||
8-Oct-2019 | /Racemization/Al_Cat/TS_Rac/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-31G(D) | -456.264743798; Eh |
Results 1571-1579 of 1579 (Search time: 0.004 seconds).
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Subject
- 989 Carbon dioxide fixation
- 989 Homogeneous catalysis
- 701 Alcohols
- 701 Aluminum
- 701 Cyclic carbonates
- 701 Epoxy-alcohols
- 701 Glycidol
- 701 IR spectroscopy
- 701 NMR spectroscopy
- 701 Reaction mechanisms
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