Browsing by Subject CO2 fixation

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Showing results 1 to 20 of 53  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required24-Jul-2019/m062x/propylene_carbonate br_anionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Single point TSRM062X6-311+G(D,P)-2574.34314498; Eh
Login required24-Jul-2019/m062x/propylene_carbonate co2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311+G(D,P)-188.576513366; Eh
Login required24-Jul-2019/m062x/propylene_carbonate hemicarbonateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311+G(D,P)-2956.02339262; Eh
Login required24-Jul-2019/m062x/propylene_carbonate propylene_carbonateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311+G(D,P)-381.698674101; Eh
Login required24-Jul-2019/m062x/propylene_carbonate propylene_oxideGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311+G(D,P)-193.083415209; Eh
Login required24-Jul-2019/m062x/propylene_carbonate tmaGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311+G(D,P)-214.203513564; Eh
Login required24-Jul-2019/m062x/propylene_carbonate tmabrGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311+G(D,P)-2788.55412635; Eh
Login required24-Jul-2019/m062x/propylene_carbonate ts1Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X6-311+G(D,P)-2955.97413196; Eh
Login required24-Jul-2019/m062x/propylene_carbonate ts2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X6-311+G(D,P)-2955.99937839; Eh
Login required24-Jul-2019/m062x/toluene br_anionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Single point TSRM062X6-311+G(D,P)-2574.30981246; Eh
Login required24-Jul-2019/m062x/toluene co2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311+G(D,P)-188.575173688; Eh
Login required24-Jul-2019/m062x/toluene hemicarbonateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311+G(D,P)-2955.98984752; Eh
Login required24-Jul-2019/m062x/toluene propylene_carbonateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311+G(D,P)-381.691733107; Eh
Login required24-Jul-2019/m062x/toluene propylene_oxideGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311+G(D,P)-193.082230350; Eh
Login required24-Jul-2019/m062x/toluene tmaGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311+G(D,P)-214.165832179; Eh
Login required24-Jul-2019/m062x/toluene tmabrGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311+G(D,P)-2788.53420849; Eh
Login required24-Jul-2019/m062x/toluene ts1Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X6-311+G(D,P)-2955.94593729; Eh
Login required24-Jul-2019/m062x/toluene ts2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X6-311+G(D,P)-2955.97091846; Eh
Login required24-Jul-2019/pm6/propylene_carbonate br_anionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Single point TSRPM6VSTO-6G ZDO-0.176011816508; Eh
Login required24-Jul-2019/pm6/propylene_carbonate co2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPM6VSTO-6G ZDO-0.136748157787; Eh