Table 3.

Number of different types of bonds present in the LIBE dataset.

Bond Type	Number of Bonds
C-C	25,744
C-F	6,002
C-H	53,178
C-Li	2,626
C-N	129
C-O	55,186
C-P	256
C-S	636
F-F	10
F-H	74
F-Li	1,285
F-O	150
F-P	4,604
F-S	195
H-H	4
H-Li	9
H-O	4,266
H-P	21
Li-Li	1
Li-N	53
Li-O	18,821
Li-P	19
Li-S	89
N-O	28
N-S	867
O-O	346
O-P	4,925
O-S	1,387
S-S	34