This file lists the optimized Cartesian coordinates of the various isomers of the association compounds studied: HeHCN, ArHCN et KrHCN yielded by the PBE, PBE1PBE, HSE06 M06 and B97D functionals. HeHCN Isomer 1 PBE --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 2 0 0.000000 0.000000 -3.568399 2 1 0 0.000000 0.000000 -1.067576 3 6 0 0.000000 0.000000 0.007390 4 7 0 0.000000 0.000000 1.165719 --------------------------------------------------------------------- PBE1PBE --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 2 0 0.000000 0.000000 -3.640500 2 1 0 0.000000 0.000000 -1.044237 3 6 0 0.000000 0.000000 0.023530 4 7 0 0.000000 0.000000 1.169151 --------------------------------------------------------------------- HSE06 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 2 0 0.000000 0.000000 -3.574909 2 1 0 0.000000 0.000000 -1.052965 3 6 0 0.000000 0.000000 0.014349 4 7 0 0.000000 0.000000 1.159527 --------------------------------------------------------------------- M06 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 2 0 0.000000 0.000000 -3.803732 2 1 0 0.000000 0.000000 -1.018602 3 6 0 0.000000 0.000000 0.047400 4 7 0 0.000000 0.000000 1.191666 --------------------------------------------------------------------- B97D --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 2 0 0.000000 0.000000 -3.650538 2 1 0 0.000000 0.000000 -1.051237 3 6 0 0.000000 0.000000 0.020328 4 7 0 0.000000 0.000000 1.175764 --------------------------------------------------------------------- Isomer 2 PBE --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.384776 0.420504 0.000000 2 6 0 0.384776 -0.737932 0.000000 3 2 0 -2.692638 1.648447 0.000000 4 1 0 0.383193 -1.812828 0.000000 --------------------------------------------------------------------- PBE1PBE --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.440234 -0.527546 0.000000 2 6 0 -0.440234 0.617937 0.000000 3 2 0 3.081001 -0.850149 0.000000 4 1 0 -0.438957 1.685498 0.000000 --------------------------------------------------------------------- HSE06 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.440000 -0.527286 0.000000 2 6 0 -0.440000 0.617716 0.000000 3 2 0 3.079343 -0.850031 0.000000 4 1 0 -0.438687 1.684769 0.000000 --------------------------------------------------------------------- M06 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.433654 -0.501487 0.000000 2 6 0 -0.433654 0.642763 0.000000 3 2 0 3.035661 -1.027450 0.000000 4 1 0 -0.433823 1.708735 0.000000 --------------------------------------------------------------------- B97D --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.453556 -0.537766 0.000000 2 6 0 -0.453556 0.617747 0.000000 3 2 0 3.174953 -0.815680 0.000000 4 1 0 -0.453673 1.689243 0.000000 --------------------------------------------------------------------- ArHCN Isomer 1 PBE --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -2.040762 2 1 0 0.000000 0.000000 -0.965239 3 18 0 0.000000 0.000000 1.977987 4 7 0 0.000000 0.000000 -3.199135 --------------------------------------------------------------------- PBE1PBE --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -2.064521 2 1 0 0.000000 0.000000 -0.996325 3 18 0 0.000000 0.000000 1.991929 4 7 0 0.000000 0.000000 -3.210182 --------------------------------------------------------------------- HSE06 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -2.060835 2 1 0 0.000000 0.000000 -0.993125 3 18 0 0.000000 0.000000 1.988916 4 7 0 0.000000 0.000000 -3.206050 --------------------------------------------------------------------- M06 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -2.259173 2 1 0 0.000000 0.000000 -1.193265 3 18 0 0.000000 0.000000 2.142898 4 7 0 0.000000 0.000000 -3.403409 --------------------------------------------------------------------- B97D --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -2.045763 2 1 0 0.000000 0.000000 -0.974090 3 18 0 0.000000 0.000000 1.980994 4 7 0 0.000000 0.000000 -3.201318 --------------------------------------------------------------------- Isomer 2 PBE Not stable - geometry optimization yields isomer 1 PBE1PBE Not stable - geometry optimization yields isomer 1 HSE06 Not stable - geometry optimization yields isomer 1 M06 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.209518 2.055337 0.000000 2 6 0 1.065681 2.025285 0.000000 3 18 0 -1.214484 -1.585314 0.000000 4 1 0 0.000000 1.996573 0.000000 --------------------------------------------------------------------- B97D Not stable - geometry optimization yields isomer 1 Isomer 3 PBE --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.632939 -2.078849 0.000000 2 6 0 0.484722 -2.383616 0.000000 3 18 0 0.000000 1.751073 0.000000 4 1 0 1.522238 -2.665666 0.000000 --------------------------------------------------------------------- PBE1PBE --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.628970 -2.139349 0.000000 2 6 0 0.481150 -2.422289 0.000000 3 18 0 0.000000 1.788610 0.000000 4 1 0 1.515889 -2.685800 0.000000 --------------------------------------------------------------------- HSE06 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.625086 -2.123102 0.000000 2 6 0 0.476769 -2.394201 0.000000 3 18 0 0.000000 1.770542 0.000000 4 1 0 1.514984 -2.642831 0.000000 --------------------------------------------------------------------- M06 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.628789 -2.100640 0.000000 2 6 0 0.481079 -2.378625 0.000000 3 18 0 0.000000 1.756370 0.000000 4 1 0 1.515054 -2.638432 0.000000 --------------------------------------------------------------------- B97D Not stable - geometry optimization yields isomer 1 KrHCN Isomer 1 PBE --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 1.302866 2 1 0 0.000000 0.000000 -1.772072 3 6 0 0.000000 0.000000 -2.847874 4 7 0 0.000000 0.000000 -4.006268 --------------------------------------------------------------------- PBE1PBE --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 1.312166 2 1 0 0.000000 0.000000 -1.809223 3 6 0 0.000000 0.000000 -2.877617 4 7 0 0.000000 0.000000 -4.023295 --------------------------------------------------------------------- HSE06 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 1.309442 2 1 0 0.000000 0.000000 -1.802875 3 6 0 0.000000 0.000000 -2.870799 4 7 0 0.000000 0.000000 -4.016032 --------------------------------------------------------------------- M06 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 1.334704 2 1 0 0.000000 0.000000 -1.869710 3 6 0 0.000000 0.000000 -2.936141 4 7 0 0.000000 0.000000 -4.080396 --------------------------------------------------------------------- B97D Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 1.285735 2 1 0 0.000000 0.000000 -1.732891 3 6 0 0.000000 0.000000 -2.805022 4 7 0 0.000000 0.000000 -3.960492 --------------------------------------------------------------------- Isomer 2 PBE Not stable - geometry optimization yields isomer 1 PBE1PBE Not stable - geometry optimization yields isomer 1 HSE06 Not stable - geometry optimization yields isomer 1 M06 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.365726 -4.072064 0.000000 2 6 0 0.279797 -3.127382 0.000000 3 36 0 0.000000 1.375441 0.000000 4 1 0 0.881305 -2.247132 0.000000 --------------------------------------------------------------------- B97D --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.505111 -3.416531 0.000000 2 6 0 0.387332 -2.682505 0.000000 3 36 0 0.000000 1.166924 0.000000 4 1 0 1.211787 -1.998521 0.000000 --------------------------------------------------------------------- Isomer 3 PBE --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.438928 -2.688943 0.000000 2 6 0 0.336174 -3.549696 0.000000 3 36 0 0.000000 1.235257 0.000000 4 1 0 1.055456 -4.348484 0.000000 --------------------------------------------------------------------- PBE1PBE --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.639120 -2.934888 0.000000 2 6 0 0.488918 -3.134879 0.000000 3 36 0 0.000000 1.185408 0.000000 4 1 0 1.540331 -3.321197 0.000000 --------------------------------------------------------------------- HSE06 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.637857 -2.915969 0.000000 2 6 0 0.487959 -3.125610 0.000000 3 36 0 0.000000 1.180169 0.000000 4 1 0 1.537248 -3.320646 0.000000 --------------------------------------------------------------------- M06 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.640473 -2.850611 0.000000 2 6 0 0.489919 -3.027915 0.000000 3 36 0 0.000000 1.147503 0.000000 4 1 0 1.543795 -3.188358 0.000000 --------------------------------------------------------------------- B97D Not stable - geometry optimization yields isomer 1