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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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/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
thumbnail.jpeg14-Jun-2021/Reaction_Intermediates_Transition_States A1_to_94_IntHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-466.5694443; 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/Fragments 109_fragmentHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-373.2616928; Eh
thumbnail.jpeg14-Jun-2021/Fragments 94_fragmentHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-318.0228726; Eh
thumbnail.jpeg14-Jun-2021/Fragments NH2CNHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-148.4625973; 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 HNCNHHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-148.4530193; Eh
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