Tutorial 18 | Using Different Reference Standards in NMR Calculations (Gaussian) | Dr M A Hashmi
In this tutorial, I explain how to calculate NMR chemical shifts in Gaussian using different reference standards for better accuracy. Based on published research, we explore the use of methanol for sp³ carbons and benzene for sp² carbons to obtain high-quality, reliable NMR calculations.
Key highlights of this tutorial:
Setting up NMR calculations in Gaussian
How to apply multiple reference standards computationally
Understanding why different references (methanol, benzene, etc.) improve accuracy
Practical demonstration with example organic molecules
This tutorial is valuable for students, researchers, and computational chemists interested in NMR spectroscopy, Gaussian calculations, and improving predictive accuracy.
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