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 | /CCSD_T/Butylamine/Water_Catalyzed/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RCCSD | - | -744.197399010; Eh | ||||
31-Jul-2015 | /CCSD_T/Butylamine/Water_Catalyzed/AD AD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RCCSD | - | -744.181385474; Eh | ||||
31-Jul-2015 | /CCSD_T/Butylamine/Reactants/Butylamine Bu-Amine | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RCCSD | - | -212.382774065; Eh | ||||
31-Jul-2015 | /CCSD_T/Butylamine/Reactants/Carbonate Carbonate | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RCCSD | - | -379.678855831; Eh | ||||
31-Jul-2015 | /CCSD_T/Butylamine/Reactants/TBD TBD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RCCSD | - | -436.106369903; Eh | ||||
31-Jul-2015 | /CCSD_T/Butylamine/Reactants/Water Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RCCSD | - | -76.0536579580; Eh | ||||
31-Jul-2015 | /Butylamine/Catalyzed/TBD/Int2 Int2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -1034.03162584; Eh | ||||
31-Jul-2015 | /Butylamine/Catalyzed/Water/2_Water/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | - | - | -0.472991347417; Eh | ||||
31-Jul-2015 | /Aniline/Uncatalyzed/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | - | -669.055307491; Eh | ||||
31-Jul-2015 | /CCSD_T/Butylamine/Water_Catalyzed/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RCCSD | - | -744.094646879; Eh |
Results 1-10 of 53 (Search time: 0.001 seconds).
Discover
Calculation type