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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 | TS1b-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1808.13363121; Eh | ||||
29-Feb-2016 | TS2a1-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1998.45908996; Eh | ||||
29-Feb-2016 | TS4b-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2652.72779635; Eh | ||||
29-Feb-2016 | TSa-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1998.44602304; Eh | ||||
29-Feb-2016 | TSb-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1998.45971162; Eh | ||||
29-Feb-2016 | TS1a-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1808.13232532; Eh | ||||
29-Feb-2016 | TS1b-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1809.91046008; Eh | ||||
29-Feb-2016 | TS1a-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1809.91281450; Eh | ||||
29-Feb-2016 | TS3a-cis-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3793.32692337; Eh |
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