Department of Chemistry, Memorial University, St. John's, Newfoundland A1B 3X7, Canada.
J Phys Chem B. 2012 Mar 15;116(10):3220-34. doi: 10.1021/jp210948m. Epub 2012 Mar 1.
This study provides comprehensive benchmark calculations for the thermochemical properties of the common α-amino acids. Calculated properties include the proton affinity, gas-phase basicity, protonation entropy, ΔH°(acid), ΔG°(acid), and enthalpies of formation for the protonated and deprotonated α-amino acids. In order to determine the performance at various levels of theory, including density functional methods and composite methods, the calculated thermochemical properties are compared to experimental results. For all the common α-amino acids investigated, the thermochemical properties computed with the Gaussian-n theories were found to be quite consistent with each other in terms of mean absolute deviation from experiment. While all Gaussian-n theory values can serve as benchmarks, we focus on the G3MP2 values as it is the least resource-intensive of the Gaussian-n theories considered.
本研究为常见α-氨基酸的热化学性质提供了全面的基准计算。计算得到的性质包括质子亲和能、气相碱度、质子化熵、ΔH°（酸）、ΔG°（酸）以及质子化和去质子化α-氨基酸的生成焓。为了确定各种理论水平的性能，包括密度泛函方法和组合方法，将计算得到的热化学性质与实验结果进行了比较。对于所有研究的常见α-氨基酸，从实验值的平均绝对偏差来看，使用高斯-n 理论计算得到的热化学性质非常一致。虽然所有高斯-n 理论值都可以作为基准，但我们专注于 G3MP2 值，因为它是所考虑的高斯-n 理论中资源消耗最少的。
