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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/Uncatalyzed/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | - | -595.303333233; Eh | ||||
31-Jul-2015 | /Butylamine/Catalyzed/Water/1_Water/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -671.796785469; Eh | ||||
31-Jul-2015 | /Aniline/Catalyzed/TBD/Product P+TBD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -1107.81485137; Eh | ||||
31-Jul-2015 | /Aniline/Reactants/TBD TBD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -438.672387190; Eh | ||||
31-Jul-2015 | /CCSD_T/Butylamine/Uncatalyzed/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RCCSD | - | -591.975684174; Eh | ||||
31-Jul-2015 | /CCSD_T/Butylamine/Uncatalyzed/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RCCSD | - | -592.076424963; 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/Int3 Int3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -1034.05876533; Eh | ||||
31-Jul-2015 | /Butylamine/Catalyzed/TBD/Int0 Int0 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -1034.02530133; Eh | ||||
31-Jul-2015 | /Butylamine/Catalyzed/TBD/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | - | -1034.02109661; Eh |
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