Benchmarking the accuracy of computational methods in catalysis involves comparing computed results with experimental data or high-level theoretical calculations. One challenge is that experimental data may have inherent uncertainties, making it difficult to establish a definitive benchmark. Moreover, high-level theoretical methods, such as Coupled Cluster (CC) calculations, are often computationally too expensive for large catalytic systems. Therefore, establishing reliable benchmarks requires careful consideration of both computational and experimental uncertainties.
