The average coordination number of liquid water was determined to be 4.7, which is consistent with previous results and with an overall tetrahedral structure. In the case of NH 3 , inte- gration to the first minimum of g NO (r) (Fig. ) yields a coordination number of 1.2. This value, along with the overall structureless form of g NO (r), are consistent with the finding that NH 3 forms one hydrogen bond via its lone pair while freely rotating along its C 3v axis. Finally, the coordination number of NH + 4 is found to be 6.6 due to the fact that it hosts a positive charge, greatly enhancing the polarity of the N-H bonds and leading to a much more structured g NO (r) (Fig. ) that is also consistent with previous results. The calculated XAS spectra for each system are shown in Fig. . It is immediately apparent from Fig. that standard CIS and TDDFT are completely inappropriate for the liquid-phase problem, as the spectral profiles are so distorted that assignment of even the pre-edge features becomes impossible. Despite attempts to rigidly shift the calculated spectra, the computed spectral profiles (although consistent with prior work on liquid water) are simply qualitatively incorrect. This problem does not stem from a lack of correlation, as evidenced by the qualitative similarity between CIS and TDDFT results. Even more unsettling is that the TDDFT calculations feature the short-range corrected SRC1-R1 functional, which is parameterized specifically for XAS by means of a cancellation between particle-hole self-interaction errors (i.e. errors in the potential due to the DFT ansatz) and orbital relaxation error. With treatments of electron correlation and errors in the DFT potential being directly addressed, it would appear that the large errors exhibited by CIS and TDDFT likely emerge from the choice of the n-electron (ground state) reference determinant. This choice leads to large errors in the spectral profiles predicted by CIS and TDDFT because it precludes an adequate description of orbital relaxation in any spectrum comprised entirely of single excitations.