1. Institute of Chemical Research of Catalonia

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Showing results 4847 to 4866 of 25648 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdph3_c_transBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3274.17863695; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdph3_c_trans2Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3274.17863694; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdph3_s_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3274.16172939; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdph3_s_transBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3274.17863695; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdpme32_c_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3853.29214133; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdpme32_c_cis6Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3853.29214135; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdpme32_c_transnoulliu_calcallBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3853.28360719; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdpme32_c_transnoulliu_freqreadBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP6-31+G(D,P) SDD GEN-3853.28331552; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdpme32_c_transnoulliu_fromTHFBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3853.29214136; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdpme32_c_transnoulliunouBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.28331398; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdpme32_s_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3853.29214135; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdpme32_s_translliufixBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3853.24210643; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdpme32_s_translliulliuBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3853.28356157; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdpme3_c_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3392.15507409; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdpme3_c_transBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3392.15736898; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdpme3_c_trans2Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3392.15736890; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdpme3_s_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3392.14411453; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdpme3_s_transBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3392.15736897; Eh
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdpph32_c_transBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYPGEN-
thumbnail.jpeg3-Oct-2019DMF_sp2_ts_pdpph32_s_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYPGEN-
Showing results 4847 to 4866 of 25648 < previous   next >