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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/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | - | -1034.04349475; Eh | ||||
31-Jul-2015 | /Butylamine/Catalyzed/Water/2_Water/TS TS-2Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | - | -748.175032788; Eh | ||||
31-Jul-2015 | /Aniline/Catalyzed/TBD/TS2_opt TS2-opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | - | -1107.80702412; Eh | ||||
31-Jul-2015 | /Aniline/Catalyzed/TBD/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | - | -1107.78721681; Eh | ||||
31-Jul-2015 | /Aniline/Catalyzed/Water/2_Water/TS TS-Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | - | -821.929548327; 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 |
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