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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 | ||||
21-Jun-2019 | /Pinacolato TS3CsB-C | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1446.74892533; 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 | ||||
21-Jun-2019 | /Pinacolato TS4O_B | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1446.76110483; Eh | ||||
21-Jun-2019 | /Pinacolato CsBCO3 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -695.309289275; 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 | ||||
21-Jun-2019 | /Pinacolato After_borylation | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -2142.07325910; Eh |
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