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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_DFT SR-1toRSR-2_B3LYP_6-31plGdp_transition-stateVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRB3LYP--1612.70877963; Eh
thumbnail.jpeg22-Mar-2020/B3LYP_BS1_optimized_structures ga_b3l_dmadtsaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D,P) SDDALL GEN-2967.02551553; Eh
thumbnail.jpeg22-Mar-2020/B3LYP_BS1_optimized_structures b3l_pha_ts1xG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D,P) SDDALL GEN-2742.33476792; Eh
thumbnail.jpeg22-Mar-2020/B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmadtsaG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRB3LYP6-31G(D,P) SDDALL GEN-2967.33040470; Eh
thumbnail.jpeg22-Mar-2020/BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_TSdmadG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRB3LYP6-31G(D,P) SDDALL GEN-2967.33042789; Eh
thumbnail.jpeg22-Mar-2020/B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha_ts1xG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRB3LYP6-31G(D,P) SDDALL GEN-2742.64218411; Eh
thumbnail.jpeg14-Jun-2021/Reaction_Intermediates_Transition_States A2_to_A4_TSHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRB3LYP; RCCSD6-311++G(D,P)-466.526693; Eh
thumbnail.jpeg14-Jun-2021/Reaction_Intermediates_Transition_States A1_to_94_TSHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRB3LYP; RCCSD6-311++G(D,P)-466.4848231; Eh
thumbnail.jpeg14-Jun-2021/Reaction_Intermediates_Transition_States A4_to_94_TSHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRB3LYP; RCCSD6-311++G(D,P)-466.527375; Eh
Results 1-9 of 9 (Search time: 0.001 seconds).