![]() ![]() Will be discussed in more detail in a future tutorial. Scaler uses a coefficient matrix to map descriptor-space to parameter space and Since we have not explicitly specified a scaler the default The next thing we want to specify are some parameters for the scaler. frozen_adsorbate - Do not include any corrections.zero_point_adsorbate - Only includes zero-point energies (assumes.Model and assume all but three degrees of freedom are vibrational, twoĬome from hindered translations, and one comes from a hindered rotation hindered_adsorbate - Use a hindered translator and hindered rotor.harmonic_adsorbate - Use the harmonic approximation and assume allĭegrees of freedom are vibrational (implemented viaĪse.thermochemistry.HarmonicThermo and assumes that frequencies are. ![]() Similarly, adsorbate thermochemistry can be approximated by:
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