Comparison of the accuracy of DFT methods for reactions with relevance to nitrogenase

Engineering & Materials Science

• Vibrational spectra 100%
• Discrete Fourier transforms 69%
• Entropy 53%
• Metal complexes 51%
• Density functional theory 47%
• Bond length 46%
• Transition metals 46%
• Hydrides 39%
• Enthalpy 32%
• Ions 29%
• Geometry 19%
• Hot Temperature 15%

Physics & Astronomy

• functionals 59%
• entropy 30%
• hydrides 21%
• enthalpy 18%
• energy 18%
• transition metals 17%
• density functional theory 16%
• valence 15%
• gradients 13%
• geometry 11%
• approximation 11%
• ions 9%

Chemical Compounds

• Vibrational Frequency 40%
• Density Functional Theory 39%
• Entropy 34%
• Energy 29%
• Bond Length 18%
• Hydride 17%
• Enthalpy 16%
• Transition Element 15%
• Ion 8%