Browsing by Author Besora, Maria

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Showing results 1326 to 1345 of 4253 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Oct-2019THF_sp2_ts_pdpf3_s_transBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3572.01923807; Eh
thumbnail.jpeg3-Oct-2019THF_sp2_ts_pdph32_c_transBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3617.33045544; Eh
thumbnail.jpeg3-Oct-2019THF_sp2_ts_pdph32_s_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3617.32697251; Eh
thumbnail.jpeg3-Oct-2019THF_sp2_ts_pdph3_c_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3274.17685038; Eh
thumbnail.jpeg3-Oct-2019THF_sp2_ts_pdph3_c_transBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3274.17719940; Eh
thumbnail.jpeg3-Oct-2019THF_sp2_ts_pdph3_c_trans2Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3274.19211695; Eh
thumbnail.jpeg3-Oct-2019THF_sp2_ts_pdph3_c_trans2bBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3274.17719939; Eh
thumbnail.jpeg3-Oct-2019THF_sp2_ts_pdph3_s_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3274.17719940; Eh
thumbnail.jpeg3-Oct-2019THF_sp2_ts_pdph3_s_cis2Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3274.17719934; Eh
thumbnail.jpeg3-Oct-2019THF_sp2_ts_pdph3_s_transBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3274.17719909; Eh
thumbnail.jpeg3-Oct-2019THF_sp2_ts_pdph3_s_trans3Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3274.17719940; Eh
thumbnail.jpeg3-Oct-2019THF_sp2_ts_pdpme32_c_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.28180446; Eh
thumbnail.jpeg3-Oct-2019thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3853.28812225; Eh
thumbnail.jpeg3-Oct-2019thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcallBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.28176806; Eh
thumbnail.jpeg3-Oct-2019thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall10Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3853.28747253; Eh
thumbnail.jpeg3-Oct-2019thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall11Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3853.28763256; Eh
thumbnail.jpeg3-Oct-2019thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall12Besora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.28093302; Eh
thumbnail.jpeg3-Oct-2019thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall13Besora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.28187256; Eh
thumbnail.jpeg3-Oct-2019thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall14Besora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.28747319; Eh
thumbnail.jpeg3-Oct-2019thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall15Besora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.28747319; Eh