Table 1. Summary of the Training Set Used for the Parametrization of the Pt/C/H Force Field.

process	specification	entries
relative energies	1-propyl (I1), 2-propyl (I2), propene (I3), 1-propylidene (I4), 2-propylidene (I5), 1-propenyl (I6), 2-propenyl (I7), propyne (I8), methylidyne ethylidyne (I9)	1092
adsorption energy	C3H8*, C3H6*	178
desorption process	propene	556
C–H activation	CH3CH2CH3* → CH3CH2CH2* + H* (TS1)	5733
	CH3CH2CH3* → CH3CHCH3* + H* (TS2)
	CH3CH2CH2* + H* → CH3CHCH2* + 2H* (TS3)
	CH3CHCH3* + H* → CH3CHCH2* + 2H* (TS4)
	CH3CHCH2* + 2H* → CH3CHCH* + 3H* (TS7)
C–C activation	CH3CCH* + 4H* → CH3C* + CH* + 4H* (TS13)	6806
	CH3CH2CH2* + H* → CH3CH2* + CH2* + H* (TS14)