Abstract
The free base porphin molecule has been studied with ab initio SCF calculations, using basis sets ranging in size from minimal to triple-ζ with double polarization (TZ2P). For the purpose of analyzing core level XPS binding energies, a double-ζ basis set is converged to about 0.1eV. In contrast, minimal basis sets lead to errors in the core ionization energies of more than 1 eV.
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