Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Thermochemical Data

Background:

• Accurate thermochemical data is crucial for advancing computational chemistry.
• Existing datasets lack the size and scope to cover broad chemical spaces.
• This limits the development of data-driven predictive models.

Purpose of the Study:

• Introduce the Microsoft Research Accurate Chemistry Collection (MSR-ACC) and its first release, MSR-ACC/TAE25.
• Provide a large-scale, high-accuracy dataset for computational chemistry research.
• Enable the development of data-driven methods with improved predictive capabilities.

Main Methods:

• Calculated 73,040 total atomization energies using the W1-F12 thermochemical protocol.
• Ensured accuracy within sub-chemical accuracy (1 kcal mol^-1).
• Focused on closed-shell, neutral molecules with up to 5 non-hydrogen atoms from elements up to argon.

Main Results:

• The MSR-ACC/TAE25 dataset contains 73,040 high-accuracy total atomization energies.
• The dataset covers a broad chemical space of small, neutral molecules.
• Canonical training and validation splits are provided.

Conclusions:

• MSR-ACC/TAE25 is a significant resource for computational chemistry.
• The dataset facilitates data-driven approaches for predictive modeling.
• Enables unprecedented accuracy and scope in computational chemistry methods.