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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/BnNH2 BnNH2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -326.892549497; Eh | |||
![]() | 29-Feb-2016 | Int3b-cis-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3793.32062288; Eh | |||
![]() | 29-Feb-2016 | ICp-a-trans-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3793.32786357; Eh | |||
![]() | 29-Feb-2016 | Scan3a-trans-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -3792.32360024; Eh | |||
![]() | 1-Dec-2017 | /Racemization/Scan1 Scan1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.270240836; Eh | |||
![]() | 29-Feb-2016 | Int3a-trans-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3793.31952995; Eh | |||
![]() | 29-Feb-2016 | FCa-trans-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2464.20133960; Eh | |||
![]() | 29-Feb-2016 | Int3a-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3793.31684002; Eh | |||
![]() | 29-Feb-2016 | FCa-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -2463.51748383; Eh | |||
![]() | 29-Feb-2016 | Scan3a-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -3792.32952121; Eh |
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Subject
- 775 Homogeneous catalysis
- 598 Carbon dioxide fixation
- 498 Reaction mechanisms
- 437 Alcohols
- 424 Aluminum
- 424 Cyclic carbonates
- 424 Epoxy-alcohols
- 424 Glycidol
- 424 IR spectroscopy
- 424 NMR spectroscopy
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