Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: The consistency of three density functional computational implementations (DMol, DGauss, and deMon) are compared with high-level Hartree-Fock and MOller-Plesset (MP) calculations for triazene (HN=NNH 2 ) and formyl triazene (HN=NNHCOH). Proton affinities on all electronegative sites are investigated as ll as the geometries of the neutral and protonated species. Density functional calculations employing the nonlocal gradient corrections show agreement with MP calculations for both proton affinities and geometries of neutral and protonated triazenes. Local spin density approximation DMol calculations using numerical basis sets must employ an extended basis to agree with other density functional codes using analytic Gaussian basis sets
['Ann M. Schmiedekamp', 'Igor A. Topol', 'Stanley K. Burt', 'H. Razafinjanahary', 'Henry Chermette', 'Timothy Pfaltzgraff', 'Christopher J. Michejda']
I am writing a research paper on a idea Triazene proton affinities: a comparison between density functional, Hartree-Fock, and Post-Hartree-Fock methods
[{"from": "human", "value": "I am writing a research paper on a idea Triazene proton affinities: a comparison between density functional, Hartree-Fock, and Post-Hartree-Fock methods"}, {"from": "gpt", "value": "Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: The consistency of three density functional computational implementations (DMol, DGauss, and deMon) are compared with high-level Hartree-Fock and MOller-Plesset (MP) calculations for triazene (HN=NNH 2 ) and formyl triazene (HN=NNHCOH). Proton affinities on all electronegative sites are investigated as ll as the geometries of the neutral and protonated species. Density functional calculations employing the nonlocal gradient corrections show agreement with MP calculations for both proton affinities and geometries of neutral and protonated triazenes. Local spin density approximation DMol calculations using numerical basis sets must employ an extended basis to agree with other density functional codes using analytic Gaussian basis sets"}]