Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 31-Jul-2015 | /Butylamine/Reactants/TBD TBD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -438.674054269; Eh | |||
![]() | 31-Jul-2015 | /Aniline/Catalyzed/TBD/Int2 Int2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | - | -1107.80267324; Eh | |||
![]() | 31-Jul-2015 | /Aniline/Reactants/Carbonate Propylene_Carbonate | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -381.607577481; Eh | |||
![]() | 31-Jul-2015 | /Butylamine/Reactants/Carbonate Carbonate | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -381.608334345; Eh | |||
![]() | 31-Jul-2015 | /Butylamine/Catalyzed/Water/2_Water/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -748.234582789; Eh | |||
![]() | 31-Jul-2015 | /Aniline/Catalyzed/TBD/Int3 Int3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | - | -1107.80716653; Eh | |||
![]() | 31-Jul-2015 | /Butylamine/Catalyzed/TBD/AD AD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -1034.04596972; Eh | |||
![]() | 31-Jul-2015 | /Aniline/Catalyzed/TBD/AD AD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -1107.81629772; Eh | |||
![]() | 31-Jul-2015 | /Butylamine/Uncatalyzed/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -595.365672718; Eh | |||
![]() | 31-Jul-2015 | /Butylamine/Catalyzed/TBD/Product P+TBD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -1034.06105276; Eh |
Results 1-10 of 40 (Search time: 0.001 seconds).
Discover
Program name
- 40 Gaussian
Calculation type