Heat of formation for C60 by means of the G4(MP2) thermochemical protocol through reactions in which C60 is broken down into corannulene and sumanene

Abstract High-level heats of formation for C 60 are obtained through the use of reactions in which C 60 is broken down into its fundamental bowl-shaped aromatic fragments (corannulene and sumanene). The reaction enthalpies are obtained by means of the high-level G4(MP2) thermochemical protocol and reliable experimental (from the Active Thermochemical Tables, ATcT) or theoretical (from W1h theory) heats of formation are used for the molecules involved in these reactions. Our best theoretical estimate, Δ f H ° 298 [C 60 ( g )] = 2511.7 kJ mol −1 , suggests that the experimental value adopted by the NIST thermochemical database (Δ f H ° 298 [C 60 ( g )] = 2560 ± 100 kJ mol −1 ) should be revised downwards.