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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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-2019water_sp2_ts_pdpme32_c_transnoulliu_fromTHFBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3853.29269784; 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.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_pdpme3_s_transBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3392.15759030; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpme3_s_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3392.14479477; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpme3_c_transBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3392.15759029; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpme3_c_trans2Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3392.15759027; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpme3_c_cisBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3392.16280097; Eh
thumbnail.jpeg3-Oct-2019water_sp2_ts_pdpme32_s_translliulliuBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) SDD GEN-3853.28393345; Eh
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