Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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/Parent A1_solvHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-695.6443418; Eh
thumbnail.jpeg14-Jun-2021/Parent A1_gasHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-466.6367864; Eh
thumbnail.jpeg14-Jun-2021/Parent A2_gasHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-466.635344; 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/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/Parent A4_solvHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-695.6371606; Eh
thumbnail.jpeg14-Jun-2021/Parent A3_solvHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-695.6379986; Eh
Results 1-10 of 20 (Search time: 0.002 seconds).

Discover