Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 17546 to 17565 of 62969 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jul-2021FL-OHEspiƱeira, PaulaADF; 2016Geometry optimizationPBETZ2P-
thumbnail.jpeg23-Jul-2021FL_dianionEspiƱeira, PaulaADF; 2016Geometry optimizationPBETZ2P-
thumbnail.jpeg26-Apr-2017flourideKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-99.9474079937; Eh
thumbnail.jpeg17-Jul-2019FluorobenzeneMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-331.465126634; Eh
thumbnail.jpeg18-Feb-2021/Formamide CarbonateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.526100616; Eh
thumbnail.jpeg18-Feb-2021/Formamide CO2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-188.565452951; Eh
thumbnail.jpeg18-Feb-2021/Formamide PeroxyformateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-422.129742135; Eh
thumbnail.jpeg18-Feb-2021/Formamide PyGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-248.257332869; Eh
thumbnail.jpeg18-Feb-2021/Formamide Py_Add_ProdGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.495534007; Eh
thumbnail.jpeg18-Feb-2021/Formamide Reactive_ComplexGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.397903651; Eh
thumbnail.jpeg18-Feb-2021/Formamide tBuOHGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-233.677813732; Eh
thumbnail.jpeg18-Feb-2021/Formamide TS_DecompGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.507626016; Eh
thumbnail.jpeg18-Feb-2021/Formamide TS_Peroxo_BreakGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.356984977; Eh
thumbnail.jpeg18-Feb-2021/Formamide TS_Py_AdditionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.491310617; Eh
thumbnail.jpeg27-Mar-2017formate_ramanMelgar, DoloresADF; 2012; 01Single pointDFTTZP-
thumbnail.jpeg18-Feb-2021/FormicAcid CarbonateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.526932312; Eh
thumbnail.jpeg18-Feb-2021/FormicAcid CO2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-188.562965892; Eh
thumbnail.jpeg18-Feb-2021/FormicAcid PeroxyformateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-422.128740850; Eh
thumbnail.jpeg18-Feb-2021/FormicAcid PyGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-248.259149306; Eh
thumbnail.jpeg18-Feb-2021/FormicAcid Py_Add_ProdGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.496902557; Eh