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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 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 | |||
![]() | 1-Dec-2017 | /Racemization/BnNH2 BnNH2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -326.892549497; Eh | |||
![]() | 1-Dec-2017 | /Racemization/Scan1 Scan1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.270240836; Eh | |||
![]() | 1-Dec-2017 | /Racemization/From6RingTo5/Product_5 Product_5 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.932272340; Eh | |||
![]() | 1-Dec-2017 | /Racemization/From6RingTo5/No_Cat/Before Before | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.933533856; Eh |
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- 447 Alcohols
- 447 Aluminum
- 447 Carbon dioxide fixation
- 447 Glycidol
- 447 IR spectroscopy
- 447 NMR spectroscopy
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