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Orbital diagrams for the upper occupied orbitals in 3-OH-THF and H2PO4−, and IPs obtained from results of 3–21G SCF calculations. Experimental IPs of 3-OH-THF and theoretical IPs of H2PO4− obtained from a combination of MP2 and CASPT2 calculations (ref. 31) are given in parentheses. For 3-OH-THF, experimental values are given for the S1 and S2 vertical ionization potentials and for the S1 adiabatic IP.
