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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 | ||||
29-Feb-2016 | TSa-trans-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1998.50845453; Eh | ||||
29-Feb-2016 | RCa-trans-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1998.53405302; Eh | ||||
29-Feb-2016 | TSa-cis-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1998.51891440; Eh | ||||
29-Feb-2016 | RCa-cis-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1998.54689524; Eh | ||||
29-Feb-2016 | RCa-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1998.47459295; Eh | ||||
31-Jul-2015 | /Aniline/Uncatalyzed/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | - | -669.055307491; 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 | Int1b-trans-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1808.19890579; Eh | ||||
29-Feb-2016 | Scan-b-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -1997.94129583; Eh |
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