Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries.

By I. Alecu, Jingjing Zheng, Yan Zhao, Donald G. Truhlar. Journal of Chemical Theory and Computation, 2010

1,430 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Catalysis, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/f2bd9bf33cd3b83a04a39c37e688d16f1f0497cf

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In Materials Chemistry

1. William H. Green Jr.

Citations in the corpus

• Ignition delay times of NH3 /DME blends at high pressure and low DME fraction: RCM experiments and simulations (2021, background): “The latter were scaled by recommended factors of 0.971 for zero-point energy and by 0.946 for fundamental frequencies [49] .”
• Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach. (2019, methodology): “33 High-level energies were calculated at the CCSD(T)-F12a/cc-pVDZ-F12//B3LYP/6-31G(2df,p) level of theory (used for calculating high-level enthalpies of formation).”