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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Feb-2016 | TSb-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1998.44945781; 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 | TS1b-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-311G** | -1808.12953430; Eh | ||||
29-Feb-2016 | Int1b-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1808.14479720; Eh | ||||
29-Feb-2016 | TS1b-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1808.13363121; Eh | ||||
29-Feb-2016 | LO-int2a1-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1998.47148795; Eh | ||||
29-Feb-2016 | Int2a1-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1998.45945610; Eh | ||||
29-Feb-2016 | Scan2a1-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G* | -1998.40004869; Eh | ||||
29-Feb-2016 | TS2a2-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-311G** | -1998.45695131; Eh | ||||
29-Feb-2016 | TS2a1-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1998.45908996; Eh |
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- 989 Carbon dioxide fixation
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- 701 Alcohols
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- 701 Cyclic carbonates
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