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0038379588
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Ni: An additional d-exponent of value 0.20 was added to the modified Hay-Wadt small-core basis set. Bi: The f-g term of the original ECP for Bi was eliminated. One too-diffuse exponent (<0.1) of a p-type Gaussian in the original Bi basis set was removed, and the remaining contraction was completely removed. S and I: The smallest exponents of the original basis sets for S and I were uncontracted to provide a higher degree of basis set flexibility.
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0037178144
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