“…This issue is further complicated by the fact that comparisons between theory and experiment are in any case not quantitative due to many factors that affect HHG but are not described in theory, such as macroscopic physics (e.g., phase matching, reabsorption, focal averaging, etc. ), vibrational modes, − temperature, , and sometimes even simple experimental uncertainty of the laser pulse parameters. Up to this point, TDDFT was only validated against wave function-based methods in a handful of simple oriented molecules. − However, such calculations are not necessarily even a proper benchmark due to approximations employed in the wave function methodology.…”