Our attention was drawn to Ref. [54] where Grimme et al. state that "The [DFT-D3] method has been assessed on standard benchmark sets for inter- and intramolecular noncovalent interactions". We thus found it relevant to try out B3LYP-D3 for the present study of "intramolecular noncovalent interactions". But the Reviewer finds that these calculations "make no sense here", so we have removed these results from the manuscript. The Reviewer suggests that we check the functional B3PW91 (in the Introduction we actually mention B3PW91 as one of the two functionals recommended by Scott and Radom). We have performed additional B3PW91/6-311++G(d,p) calculations on a series of seven compounds covering a wide range of NH stretching wavenumbers. The computed harmonic wavenumbers are essentially linearly related to those obtained with B3LYP (R2 = 0.9999, SD = 2.6 cm–1). We have added a remark on this result to the last paragraph of Section 3.2.
In the experimental section of the 13C NMR it should be 125 MHz instead of 126 MHz.