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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required3-Sep-2021fragSR2OHeq_B3LYP_6-31plGdp_PCM_ener_opt_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-803.786045333; Eh
Login required3-Sep-2021fragSS2OHeq_B3LYP_6-31plGdp_PCM_ener_opt_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-803.782238082; Eh
Login required3-Sep-2021fragSR2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-803.791514210; Eh
Login required3-Sep-2021fragRS2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-803.784472117; Eh
Login required3-Sep-2021fragRR2OHeq_B3LYP_6-31plGdp_PCM_ener_opt_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-803.789553820; Eh
Login required3-Sep-2021fragRR2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-803.788800875; Eh
thumbnail.jpeg14-Jun-2021/Reaction_Intermediates_Transition_States A4_to_94_IntHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-466.5825544; Eh
thumbnail.jpeg14-Jun-2021/Fragments 109_fragmentHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-373.2616928; Eh
thumbnail.jpeg14-Jun-2021/Fragments 119_fragmentHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-410.0518208; Eh
thumbnail.jpeg14-Jun-2021/Fragments 94_fragmentHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-318.0228726; Eh
Results 161-170 of 174 (Search time: 0.002 seconds).