Table 3 Molecule counts in the QCDGE dataset categorized by element compositions and heavy atom counts.
From: Quantum Chemistry Dataset with Ground- and Excited-state Properties of 450 Kilo Molecules
Number of heavy atoms | Element Composition | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
C | N | NO | CN | CO | CF | CNO | CNF | COF | CNOF | Total | |
2 | 4 | 3 | 2 | 3 | 3 | 1 | 0 | 0 | 0 | 0 | 16 |
3 | 7 | 4 | 9 | 21 | 17 | 4 | 10 | 5 | 2 | 0 | 79 |
4 | 32 | 7 | 18 | 114 | 70 | 19 | 108 | 23 | 20 | 9 | 420 |
5 | 92 | 6 | 20 | 418 | 283 | 58 | 501 | 60 | 82 | 39 | 1559 |
6 | 279 | 5 | 20 | 1325 | 1021 | 149 | 1878 | 135 | 239 | 89 | 5140 |
7 | 683 | 2 | 9 | 3330 | 3421 | 287 | 5693 | 301 | 468 | 206 | 14400 |
8 | 1968 | 6 | 7 | 7808 | 11932 | 484 | 18375 | 642 | 837 | 575 | 42634 |
9 | 5624 | 2 | 6 | 20714 | 48437 | 719 | 73475 | 1667 | 1483 | 1937 | 154064 |
10 | 4892 | 3 | 2 | 38028 | 36810 | 4073 | 97170 | 13621 | 12970 | 17190 | 224759 |
Total | 13581 | 38 | 93 | 71761 | 101994 | 5794 | 197210 | 16454 | 16101 | 20045 | 443071 |
