Table 3 Number of different types of bonds present in the LIBE dataset.
From: Quantum chemical calculations of lithium-ion battery electrolyte and interphase species
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 |
