High Symmetry geometry CRP HSE03-1/3x@RPBE Barrier height (kJ/mol) DFT HSE03-1/3x@RPBEBarrier height (kJ/mol) Δ (DFT-CRP) Barrier height(kJ/mol) Top N 29.833 29.735 -0.098 Top P, φ: 0° 24.423 24.152 -0.271 Top P, φ: 30° 24.409 24.189 -0.220 Bridge N 25.451 25.334 -0.117 Bridge P, φ: 0° 6.559 6.533 -0.027 Bridge P, φ: 60° 29.727 29.470 -0.257 Bridge P, φ: 90° 51.360 54.332 2.972 TtF N 29.108 29.127 0.019 TtF T, φ: 150° 37.979 37.285 -0.694 TtF T, φ: 240° 16.688 16.686 -0.003 TtF T, φ: 330° 16.625 16.625 0.000 TtF P, φ: 240° 28.736 28.527 -0.209 TtF P, φ: 330° 12.835 12.624 -0.212 TtH N 27.718 27.690 -0.028 TtH T, φ: 30° 16.821 16.832 0.011 TtH T, φ: 120° 16.920 16.930 0.009 TtH T, φ: 210° 36.335 35.837 -0.498 TtH P, φ: 30° 12.313 12.031 -0.282 TtH P, φ: 120° 37.847 37.466 -0.381 FCC N 38.521 38.982 0.460 FCC T, φ: 150° 32.487 32.623 0.136 FCC T, φ: 330° 60.026 59.569 -0.457 FCC P, φ: 0° 13.507 13.218 -0.289 FCC P, φ: 330° 14.612 14.289 -0.332 HCP N 34.616 34.929 0.313 HCP T, φ: 210° 30.969 31.125 0.156 HCP T, φ: 30° 56.217 56.139 -0.078 HCP P, φ: 0° 12.707 12.455 -0.252 HCP P, φ: 30° 13.700 13.551 -0.149 RMSE - - 0.614