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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 | ||||
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 | ||||
29-Feb-2016 | TSa-trans-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1998.50845453; Eh | ||||
29-Feb-2016 | RCa-trans-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1998.53405302; Eh |
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- 989 Carbon dioxide fixation
- 989 Homogeneous catalysis
- 701 Alcohols
- 701 Aluminum
- 701 Cyclic carbonates
- 701 Epoxy-alcohols
- 701 Glycidol
- 701 IR spectroscopy
- 701 NMR spectroscopy
- 701 Reaction mechanisms
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