Code used:

Duo (v.2018)

With the version 2019 and newer use keywords

version 2018 

Input:

Duo input for isotopologue 48Ti-16O.

48Ti-16O__Toto.inp (contains parameters and curves)

The PE, (T)DM, SO and EAM functions are represented by expansion parameters as well as on grids of points. The Duo code can be accessed via http://www.exomol.com/software/.

Zero point energy (ZPE): 

400.616808 cm-1 relative to J=1, v=0, parity=- (e), Omega=1, X3Delta.