GMTKN55 S66
References
L. Goerigk, A. Hansen. C. A. Bauer, S. Ehrlich, A. Najibi and S. Grimme in Phys. Chem. Chem. Phys., 2017: https://doi.org/10.1039/C7CP04913G
J. Řezáč, K. E. Riley and P. Hobza, J. Chem. Theory Comput., 2011, 7, 2427-2438: https://doi.org/10.1021/ct2002946
Molecules
36B 61 39A 59 66 16A 50 19B 50B 57 03 13B 04 55A 32 33A 35 56 35B 51 58 53B 15A 60 34 56A 33 59B 10B 05 02 30A 04A 42B 24B 62A 21A 01B 48B 47A 41B 08B 07A 28A 61A 27B 64B 22A 44A 02B 23B 65A 03A 45B 06B 09A 40A 26A 60B 29B 66A 20B 46B 49A 43A 05B 63B 25A 11A 58A 20 18 57B 27 31B 11 29 16 42 34A 45 14B 52A 28 54B 17 12A 10 19 26 32B 21 38B 37A 44 51A 18A 43 17B 07 55B 38 13A 36 09 31 33B 39B 65 36A 62 19A 50A 54 16B 53 30 59A 10A 37 56B 08 01 30B 06 39 35A 52 55 15B 63 53A 64 21B 47B 01A 48A 42A 04B 62B 24A 22B 64A 02A 44B 07B 41A 08A 27A 28B 61B 09B 40B 06A 60A 29A 26B 65B 23A 45A 03B 05A 43B 25B 63A 20A 66B 49B 46A 46 41 34B 52B 48 14A 57A 24 11B 58B 23 15 31A 12 37B 49 38A 40 17A 47 51B 18B 12B 13 54A 14 32A 22 25
Reactions
1: 01 -> 01A + 01B, energy = 0.0078405190848
2: 02 -> 02A + 02B, energy = 0.0089082320496
3: 03 -> 03A + 03B, energy = 0.0110117859504
4: 04 -> 04A + 04B, energy = 0.012908171664
5: 05 -> 05A + 05B, energy = 0.0091791442944
6: 06 -> 06A + 06B, energy = 0.012031690872
7: 07 -> 07A + 07B, energy = 0.013115339851200001
8: 08 -> 08A + 08B, energy = 0.0079839432144
9: 09 -> 09A + 09B, energy = 0.0048764204064
10: 10 -> 10A + 10B, energy = 0.0066293819904
11: 11 -> 11A + 11B, energy = 0.0086373198048
12: 12 -> 12A + 12B, energy = 0.0115854824688
13: 13 -> 13A + 13B, energy = 0.0098643929136
14: 14 -> 14A + 14B, energy = 0.011872330728000001
15: 15 -> 15A + 15B, energy = 0.013752780427200002
16: 16 -> 16A + 16B, energy = 0.0081592393728
17: 17 -> 17A + 17B, energy = 0.0273780727392
18: 18 -> 18A + 18B, energy = 0.010932105878400001
19: 19 -> 19A + 19B, energy = 0.0118085866704
20: 20 -> 20A + 20B, energy = 0.0304218514896
21: 21 -> 21A + 21B, energy = 0.025911959414400002
22: 22 -> 22A + 22B, energy = 0.031059292065599996
23: 23 -> 23A + 23B, energy = 0.030581211633600003
24: 24 -> 24A + 24B, energy = 0.0044939560608
25: 25 -> 25A + 25B, energy = 0.006215045616
26: 26 -> 26A + 26B, energy = 0.0156651021552
27: 27 -> 27A + 27B, energy = 0.0054819889536
28: 28 -> 28A + 28B, energy = 0.0090994642224
29: 29 -> 29A + 29B, energy = 0.010868361820800001
30: 30 -> 30A + 30B, energy = 0.0022788500591999997
31: 31 -> 31A + 31B, energy = 0.0053863728672
32: 32 -> 32A + 32B, energy = 0.005960069385600001
33: 33 -> 33A + 33B, energy = 0.0029800346928000004
34: 34 -> 34A + 34B, energy = 0.0060238134431999995
35: 35 -> 35A + 35B, energy = 0.0041592997584
36: 36 -> 36A + 36B, energy = 0.0028366105632
37: 37 -> 37A + 37B, energy = 0.003824643456
38: 38 -> 38A + 38B, energy = 0.00478080432
39: 39 -> 39A + 39B, energy = 0.0057050931552
40: 40 -> 40A + 40B, energy = 0.004621444176
41: 41 -> 41A + 41B, energy = 0.007728966984
42: 42 -> 42A + 42B, energy = 0.0065975099616
43: 43 -> 43A + 43B, energy = 0.0059122613424
44: 44 -> 44A + 44B, energy = 0.0032031388943999997
45: 45 -> 45A + 45B, energy = 0.00278880252
46: 46 -> 46A + 46B, energy = 0.006788742134399999
47: 47 -> 47A + 47B, energy = 0.0045895721472
48: 48 -> 48A + 48B, energy = 0.0056413490976000005
49: 49 -> 49A + 49B, energy = 0.0053066927952000005
50: 50 -> 50A + 50B, energy = 0.0045736361328
51: 51 -> 51A + 51B, energy = 0.0024222741888000002
52: 52 -> 52A + 52B, energy = 0.0075058627824
53: 53 -> 53A + 53B, energy = 0.0069481022784
54: 54 -> 54A + 54B, energy = 0.0052270127231999995
55: 55 -> 55A + 55B, energy = 0.006677190033600001
56: 56 -> 56A + 56B, energy = 0.0051473326512
57: 57 -> 57A + 57B, energy = 0.008414215603200001
58: 58 -> 58A + 58B, energy = 0.006613445976
59: 59 -> 59A + 59B, energy = 0.004541764104
60: 60 -> 60A + 60B, energy = 0.0077608390128
61: 61 -> 61A + 61B, energy = 0.0046373801904
62: 62 -> 62A + 62B, energy = 0.0056254130832
63: 63 -> 63A + 63B, energy = 0.006055685472
64: 64 -> 64A + 64B, energy = 0.00478080432
65: 65 -> 65A + 65B, energy = 0.0063584697456
66: 66 -> 66A + 66B, energy = 0.0063265977168