GMTKN30 S22
References
L. Goerigk, and S. Grimme in Phys. J. Chem. Theory Comput., 2011: https://doi.org/10.1021/ct100466k
Jurecka, P.; Sponer, J.; Cerny, J.; Hobza, P. Phys. Chem. Chem. Phys. 2006, 8, 1985-1993: https://doi.org/10.1039/B600027D
Molecules
08a 20a 18 16b 08 09a 16 21 13a 16a 01 01a 15 17a 07 06 18a 05a 02b 06b 21b 21a 12 10 09 03 14b 18b 22b 04a 04 22a 11 20 17 02 02a 17b 14 19 06a 07b 03a 20b 07a 11a 22 12a 05 10b 14a 19a 10a 19b 15b 15a 13
Reactions
1: 01 -> 201a, energy = 0.0050517165648
2: 02 -> 202a, energy = 0.0079998792288
3: 03 -> 203a, energy = 0.029959707072000002
4: 04 -> 204a, energy = 0.025688855212800003
5: 05 -> 205a, energy = 0.0329716137936
6: 06 -> 06a + 06b, energy = 0.027091224480000002
7: 07 -> 07a + 07b, energy = 0.026676888105599997
8: 08 -> 208a, energy = 0.0008446087632000001
9: 09 -> 209a, energy = 0.00239040216
10: 10 -> 10a + 10b, energy = 0.002310722088
11: 11 -> 211a, energy = 0.0041752357728000004
12: 12 -> 212a, energy = 0.0066931260480000004
13: 13 -> 213a, energy = 0.0155216780256
14: 14 -> 14a + 14b, energy = 0.0073146306096
15: 15 -> 15a + 15b, energy = 0.0185813927904
16: 16 -> 16a + 16b, energy = 0.0024063381744
17: 17 -> 17a + 17b, energy = 0.0052429487376
18: 18 -> 18a + 18b, energy = 0.0036971553408
19: 19 -> 19a + 19b, energy = 0.007250886552
20: 20 -> 20a + 20b, energy = 0.0043186599024
21: 21 -> 21a + 21b, energy = 0.0089560400928
22: 22 -> 22a + 22b, energy = 0.0112986342096
Subsets of reactions
small: [‘2’, ‘1’, ‘8’]