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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Feb-2016 | Int3b2-trans-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2652.79636064; Eh | ||||
29-Feb-2016 | Int2a1-trans-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1998.51745187; Eh | ||||
29-Feb-2016 | TS2a1-trans-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1998.51543041; Eh | ||||
29-Feb-2016 | Int4b-trans-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2652.78016440; Eh | ||||
29-Feb-2016 | TS4b-trans-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2652.77192740; Eh | ||||
29-Feb-2016 | Int4b-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2652.71858804; Eh | ||||
29-Feb-2016 | TS4b-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-311G** | -2652.71469286; Eh | ||||
29-Feb-2016 | Int3b2-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2652.74135845; Eh | ||||
29-Feb-2016 | Int4b-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2652.73233618; Eh | ||||
29-Feb-2016 | Scan4b-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | 6-31G* | -2651.97964347; Eh |
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- 989 Carbon dioxide fixation
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- 701 Alcohols
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