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This basis set is based on the conventional 6-31G, and added diffuse and polarization functions, which exponents in oxygen atom are 0.0845, 0.0300, and 0.0100 for s and p orbitals and 0.8000, 0.2600, and 0.0800 for d, and those in hydrogen atom 0.0360, 0.0100 for s orbitals and 0.3600, 0.1000 for p orbitals. Using the PA value, the calculated binding energy is given as 0.36 eV (1.83 eV (electron affinity of OH) + 5.33 eV (PA) - 6.80 eV (formation energy Ps)).
-
This basis set is based on the conventional 6-31G, and added diffuse and polarization functions, which exponents in oxygen atom are 0.0845, 0.0300, and 0.0100 for s and p orbitals and 0.8000, 0.2600, and 0.0800 for d, and those in hydrogen atom 0.0360, 0.0100 for s orbitals and 0.3600, 0.1000 for p orbitals. Using the PA value, the calculated binding energy is given as 0.36 eV (1.83 eV (electron affinity of OH) + 5.33 eV (PA) - 6.80 eV (formation energy Ps)).
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