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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Jul-2015 | /Butylamine/Catalyzed/TBD/Int2 Int2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -1034.03162584; Eh | ||||
31-Jul-2015 | /Butylamine/Catalyzed/Water/2_Water/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | - | - | -0.472991347417; Eh | ||||
29-Feb-2016 | RCa-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1998.47459295; Eh | ||||
29-Feb-2016 | Scan-a-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -1997.93947547; Eh | ||||
29-Feb-2016 | Scan-b-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -1997.94129583; Eh | ||||
29-Feb-2016 | Scan-b-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -1997.94164672; Eh | ||||
29-Feb-2016 | RCb-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1998.47568106; Eh | ||||
29-Feb-2016 | FCb-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -669.349863209; Eh | ||||
29-Feb-2016 | Int1b-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1808.14445564; Eh | ||||
29-Feb-2016 | Int1b-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1808.14479720; Eh |
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- 537 Carbon dioxide fixation
- 537 Homogeneous catalysis
- 424 Alcohols
- 424 Aluminum
- 424 Cyclic carbonates
- 424 Epoxy-alcohols
- 424 Glycidol
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