deletions | additions       diff --git a/subsection_Hydrogen_bond_scans_label__.tex b/subsection_Hydrogen_bond_scans_label__.tex  index 1e3fc30..3377ca5 100644  --- a/subsection_Hydrogen_bond_scans_label__.tex  +++ b/subsection_Hydrogen_bond_scans_label__.tex 
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\subsection{Hydrogen bond scans} \label{subsec:HBscan}  $\Delta \sigma_{HB}$ and $\Delta \sigma_{H\alpha B}$ (cf. Eq \ref{eqn:procs}) is are  parameterized using the model systems shown in Figures \ref{fig:HB} and \ref{fig:HAB}. For $\Delta \sigma_{HB}$ the scan scans  are done by scanning over the hydrogen bond length $r_{OH}$, the bond angle $\theta_{\mathrm{H}}$ defined by H..O=C or H..O-C and the dihedral angle $\rho_{mathrm{H}}$ defined by H..O=C-N, H..O=C-C or H..O-C(..)H^{O}. The bond length scan was scanned from 1.5 to 4.0 Å in 0.125 Å steps. $\theta_{\mathrm{H}}$ was scanned from 180.0 to 90.0$^\circ$ in 10.0$^\circ$ steps and $\rho_\mathrm{H}$ was done in the entire range -180$^\circ$ to 180$^\circ$. The \HA hydrogen bonding Similarly, for $\Delta \sigma_{H\alpha B}$  the scan was done equivalently. The $r_{OH\alpha}$  bond length $r_{OH\alpha}$ was is  scanned from $1.8$ 1.8  to $4.0$ \AA\xspace 4.0 Å  in steps of $0.2$ \AA. 0.2 Å.  The bond angle $\theta$ $\theta_{\mathrm{H}\alpha}$  defined by H\(\alpha\)..O=C H$\alpha$..O=C  or H\(\alpha\)..O-C was H$\alpha$..O-C is  scanned from $180$ 180$^\circ$  to $90^\circ$ 90$^\circ$  with $10^\circ$ steps a 10$^\circ$ step  size. The $\rho$ $\rho_{\mathrm{H}\alpha}$  dihedral H\(\alpha\)..O=C-N, H\(\alpha\)..O=C-C H$\alpha$..O=C-N, H$\alpha$..O=C-C  and H\(\alpha\)..O-C(..)H\textsuperscript{O} H$\alpha\$..O-C(..)H^{O}  was scanned in steps of $15^\circ$ 15$^\circ$  over the entire range. To get the change in chemical shift caused by the hydrogen bonding the OPBE/6-31G(d,p)//xx  chemical shift shielding  of systems without hydrogen bonding were are  subtracted from the scans. The result of the scan is interpolated and saved in another set of .npy files. The monomer geometries are optimized at the xx level of theory and kept fixed during the scan.