Table 2 Data entered into workflow simulation program

Electronic structure calculation

Shielding tensor principal values (\(\sigma _{jj}\))

Electric field gradient parameters (\(V_{zz}\), \(\eta _{\mathrm {Q}}\))

Euler angles relating principal axis systems of \(\mathbf {\sigma }\) and \(\mathbf {V}\) (\(\alpha\), \(\beta\), \(\gamma\))

Isotropic shielding value of chemical shift reference (\(\overline{\sigma }_{\mathrm {ref}}\))

NMR instrument data file

Spectrometer carrier frequency (\(\nu\))

Frequency at 0 ppm (\(\nu _{0}\))

Spectral digital resolution

Nuclear parameter database

Gyromagnetic ratio (\(\gamma\))

Nuclear spin quantum number (I)

Quadrupole moment (Q)

Molecular structure

Atomic coordinates (\(\vec {r}_{j}\))

Internuclear distances and vectors (\(\vec {r}_{jk}\))