PBO1_S_C -0.17105 -0.13995
PBO2_S_C 5.0247 6.1413
ro_sigma_S_C 1.5226199999999999 1.86098
De_sigma_S_C 181.19367 221.45893
PBE1_S_C -0.60236 -0.49283999999999994
PBE2_S_C 1.8 2.2
De_pi_S_C 65.72619 80.33201
De_pipi_S_C 49.72752 60.77808
Dij_S_C 0.29825999999999997 0.36454
rvdW_S_C 1.6178400000000002 1.97736
alpha_ij_S_C 9.504449999999999 11.61655
