Modern Quantum Chemistry Methodology for Predicting <sup>31</sup>P Nuclear Magnetic Resonance Chemical Shifts.

Even the role of triple excitations in the PN molecule occurred to be extremely significant, because the difference between the CCSD(T) and CCSD values is about 20–25 ppm [ 148 , 150 , 152 ], while the total theoretical CCSD(T) value of the phosphorus shielding constant of PN is 50–60 ppm [ 148 , 150 , 152 , 153 ], depending on the basis set used.

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