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 8217 to 8236 of 25931 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Jun-2017Ir-2513García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---451.94865843; eV
thumbnail.jpeg21-Jun-2017Ir-2521García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---458.27298703; eV
thumbnail.jpeg21-Jun-2017Ir-2522García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---458.60089700; eV
thumbnail.jpeg21-Jun-2017Ir-2601García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---448.80503781; eV
thumbnail.jpeg21-Jun-2017Ir-2611García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---455.66219528; eV
thumbnail.jpeg21-Jun-2017Ir-2621García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---462.28753319; eV
thumbnail.jpeg3-Oct-2019ircfor_DMF_sp2_ts_pdpme32_c_transnoulliu_calcallBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.28915783; Eh
thumbnail.jpeg3-Oct-2019ircfor_DMF_sp2_ts_pdpme32_c_transnoulliu_calcall_cBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.32222098; Eh
thumbnail.jpeg3-Oct-2019ircfor_thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall12Besora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.32138797; Eh
thumbnail.jpeg3-Oct-2019ircfor_thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall13Besora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.33471403; Eh
thumbnail.jpeg3-Oct-2019ircfor_water_sp2_ts_pdpme32_c_transnoulliu_fromDMF_calcall6Besora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.32304909; Eh
thumbnail.jpeg3-Oct-2019ircrev_DMF_sp2_ts_pdpme32_c_transnoulliu_calcallBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.28789532; Eh
thumbnail.jpeg3-Oct-2019ircrev_thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall12Besora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.32026311; Eh
thumbnail.jpeg3-Oct-2019ircrev_thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall13Besora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.33527847; Eh
thumbnail.jpeg3-Oct-2019ircrev_water_sp2_ts_pdpme32_c_transnoulliu_fromDMF_calcall6Besora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.30878901; Eh
thumbnail.jpeg23-Jul-2018/Isobutene/Ni/100/1H C4H10NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--289.35218093; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Ni/100/1H C4H10TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--289.35397870; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Ni/100/1H C4H8Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--285.67469431; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Ni/100/1H C4H8toC4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--285.10631333; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Ni/100/1H C4H8toC4H9TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--284.90284637; eV