Cite this as: A. Karton, J. M. L. Martin. Explicitly correlated benchmark calculations on C8H8 isomer energy separations: How accurate are DFT, double-hybrid and composite ab initio procedures? Molecular Physics, 110, 2477–2491 (2012). http://dx.doi.org/10.1080/00268976.2012.698316 Reference energies CCSD(T)/CBS isomerization energies (∆Eiso) from W1-F12 theory (kcal/mol). Filename ∆Eiso 1 0.00 2 11.52 3 18.42 4 19.68 5 20.39 6 20.97 7 24.85 8 25.36 9 28.00 10 28.79 11 36.08 12 36.90 13 37.09 14 42.65 15 43.71 16 45.78 17 47.62 18 48.37 19 48.43 20 60.26 21 60.92 22 62.19 23 63.39 24 63.46 26 67.83 27 68.59 28 70.99 29 71.18 30 72.50 31 77.69 32 78.92 33 80.61 34 81.82 35 88.22 36 88.29 37 88.58 38 91.88 39 92.11 40 96.95 41 109.92 42 115.49 43 115.73 44 116.00 45 124.46