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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 29-Feb-2016 | TS3a-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3793.32571638; Eh | |||
![]() | 29-Feb-2016 | TS3b-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3793.31500434; Eh | |||
![]() | 29-Feb-2016 | TS3b-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3793.31167992; Eh | |||
![]() | 29-Feb-2016 | TS3a-cis-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3793.32381147; Eh | |||
![]() | 29-Feb-2016 | TS3b-trans-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-31G* | -3792.31370496; Eh | |||
![]() | 29-Feb-2016 | TS3b-cis-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-31G* | -3792.31209129; Eh | |||
![]() | 29-Feb-2016 | TS3b-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3793.32788291; Eh | |||
![]() | 29-Feb-2016 | TS3a-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3793.32247374; Eh | |||
![]() | 29-Feb-2016 | TS3a-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3793.32397385; Eh | |||
![]() | 29-Feb-2016 | TS3b-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3793.33277599; Eh |
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