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What is 6-31 GD about?

The document details the double zeta diffuse basis set 6-31+G(d) used for calculating the number of Gaussian primitives and basis functions for atoms in a molecule. It outlines the contributions from hydrogen, carbon, and oxygen atoms, resulting in a total of 272 Gaussian primitives and 122 basis functions. The breakdown of primitives and basis functions for each atom type is provided, illustrating the complexity of the basis set used in quantum chemical calculations.

Author

twentyseven9souls

Language

EN