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Browsing by Subject Rotaxanes

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Showing results 1 to 20 of 34  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Apr-2025Reactant_R1012Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-31G(D)-863.106519456; Eh
thumbnail.jpeg28-Apr-2025Reactant_R10L10Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-31G(D)-785.909452819; Eh
thumbnail.jpeg28-Apr-2025Reactant_R10L4Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-31G(D)-550.374051618; Eh
thumbnail.jpeg28-Apr-2025Reactant_R10L6Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-31G(D)-628.884952878; Eh
thumbnail.jpeg28-Apr-2025Reactant_R10L8Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-31G(D)-707.397093894; Eh
thumbnail.jpeg28-Apr-2025Reactant_R10R10Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-31G(D)-784.538435445; Eh
thumbnail.jpeg28-Apr-2025Reactant_R10R11Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-31G(D)-823.806033637; Eh
thumbnail.jpeg28-Apr-2025Reactant_R10R13Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-31G(D)-902.368788345; Eh
thumbnail.jpeg28-Apr-2025Reactant_R10R14Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-31G(D)-941.666960338; Eh
thumbnail.jpeg28-Apr-2025Reactant_R10R15Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-31G(D)-980.926938029; Eh
thumbnail.jpeg28-Apr-2025Reactant_R10R20Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-31G(D)-1177.24924186; Eh
thumbnail.jpeg28-Apr-2025Reactant_R11R11Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-31G(D)-863.097980770; Eh
thumbnail.jpeg28-Apr-2025TS_for_linear_chain_breaking_L10Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBE6-31G(D)-785.893717980; Eh
thumbnail.jpeg28-Apr-2025TS_for_linear_chain_breaking_L4Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBE6-31G(D)-550.356624619; Eh
thumbnail.jpeg28-Apr-2025TS_for_linear_chain_breaking_L6Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBE6-31G(D)-628.868684843; Eh
thumbnail.jpeg28-Apr-2025TS_for_linear_chain_breaking_L8Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBE6-31G(D)-707.381182449; Eh
thumbnail.jpeg28-Apr-2025TS_for_ring_breaking_R10Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBE6-31G(D)-550.337334296; Eh
thumbnail.jpeg28-Apr-2025TS_for_ring_breaking_R10Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBE6-31G(D)-628.848348506; Eh
thumbnail.jpeg28-Apr-2025TS_for_ring_breaking_R10Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBE6-31G(D)-707.360537461; Eh
thumbnail.jpeg28-Apr-2025TS_for_ring_breaking_R10Rodriguez, SindyGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBE6-31G(D)-785.872883811; Eh
Showing results 1 to 20 of 34  next >