Gaussian16 optimizations of diiminopropanenitrile isomers in water PCM model with adjusted epsilon of 144.8. 

Name code: _x_yz - x= 0 - imine groups on opposite sides. x=1 imino groups on the same side. 
y,z : directions of N-H bonds of imine groups. 1-points towards H  end, 0 points towards CN end.

n3_0_01 is the more stable isomer in solution.
n3_1_11 is the isomer which has the lowest lying TS5. 1.6 (2.4) kcal/mol higher in energy than GS
n3_0_11 is the isomer which has the lowest lying TS4. 1.1 (1.8) kcal/mol higher in energy than GS

B3LYP: Optimizations at B3LYP-D3/6-31+G(d,p) level of theory 
PBE: Optimizations at PBE-D3/6-31G(d,p) level of theory 
