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Showing results 25110 to 25129 of 25648 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpf32_c_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-4213.01571295; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpf32_c_transBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-4213.01571294; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpf32_c_trans2Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-4213.01571302; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpf32_s_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-4213.01571313; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpf32_s_cis2Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-4213.01571309; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpf3_c_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3572.01905856; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpf3_c_transBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3572.02208837; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpf3_s_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3572.02208831; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpf3_s_cis2Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3572.01918954; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpf3_s_transBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3572.02205424; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdph32_s_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYPGEN-
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdph3_c_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3274.18521362; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdph3_c_transBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3274.17884105; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdph3_c_trans2Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3274.17884104; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdph3_s_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3274.16247428; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdph3_s_transBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3274.17884105; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpme32_c_transnoulliu_fromDMFBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.28384252; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpme32_c_transnoulliu_fromDMF_calcall3Besora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.28396878; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpme32_c_transnoulliu_fromDMF_calcall4Besora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.28396759; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpme32_c_transnoulliu_fromDMF_calcall5Besora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) SDD-3853.28401019; Eh