GMTKN55 BUT14DIOL
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
Molecules
B44 B43 B26 B19 B21 B17 B28 B10 B42 B45 B11 B16 B29 B20 B27 B18 B5 B2 B3 B4 B34 B33 B58 B60 B56 B51 B32 B35 B50 B57 B61 B59 B22 B25 B13 B14 B40 B47 B49 B15 B12 B24 B23 B48 B46 B41 B8 B1 B6 B7 B9 B63 B64 B52 B55 B39 B30 B37 B54 B53 B65 B62 B36 B31 B38
Reactions
1: B1 -> B2, energy = 0.000239040216
2: B1 -> B3, energy = 0.000478080432
3: B1 -> B4, energy = 0.0020876178864000002
4: B1 -> B5, energy = 0.0022947860736
5: B1 -> B6, energy = 0.0027409944768
6: B1 -> B7, energy = 0.0032987549808
7: B1 -> B8, energy = 0.0028206745488000002
8: B1 -> B9, energy = 0.00358560324
9: B1 -> B10, energy = 0.0032350109232
10: B1 -> B11, energy = 0.0033465630240000002
11: B1 -> B12, energy = 0.00318720288
12: B1 -> B13, energy = 0.003426243096
13: B1 -> B14, energy = 0.0035377951968
14: B1 -> B15, energy = 0.0038565154848
15: B1 -> B16, energy = 0.0035537312112
16: B1 -> B17, energy = 0.00358560324
17: B1 -> B18, energy = 0.0041114917152
18: B1 -> B19, energy = 0.0041274277296
19: B1 -> B20, energy = 0.0041911717872
20: B1 -> B21, energy = 0.0039521315712
21: B1 -> B22, energy = 0.004366467945600001
22: B1 -> B23, energy = 0.004063683672
23: B1 -> B24, energy = 0.0040318116432
24: B1 -> B25, energy = 0.004334595916800001
25: B1 -> B26, energy = 0.0042867878736
26: B1 -> B27, energy = 0.0039680675856
27: B1 -> B28, energy = 0.004334595916800001
28: B1 -> B29, energy = 0.0045098920752000005
29: B1 -> B30, energy = 0.004541764104
30: B1 -> B31, energy = 0.004541764104
31: B1 -> B32, energy = 0.0040158756288
32: B1 -> B33, energy = 0.0041911717872
33: B1 -> B34, energy = 0.004940164464
34: B1 -> B35, energy = 0.004334595916800001
35: B1 -> B36, energy = 0.0045098920752000005
36: B1 -> B37, energy = 0.0044461480176
37: B1 -> B38, energy = 0.0044461480176
38: B1 -> B39, energy = 0.0048764204064
39: B1 -> B40, energy = 0.004940164464
40: B1 -> B41, energy = 0.005258884752
41: B1 -> B42, energy = 0.005019844536
42: B1 -> B43, energy = 0.0052429487376
43: B1 -> B44, energy = 0.0057210291696
44: B1 -> B45, energy = 0.0050676525792
45: B1 -> B46, energy = 0.0050676525792
46: B1 -> B47, energy = 0.0053704368528
47: B1 -> B48, energy = 0.005497924968
48: B1 -> B49, energy = 0.0053066927952000005
49: B1 -> B50, energy = 0.0053066927952000005
50: B1 -> B51, energy = 0.0053704368528
51: B1 -> B52, energy = 0.0057529011984
52: B1 -> B53, energy = 0.0054501169248
53: B1 -> B54, energy = 0.005019844536
54: B1 -> B55, energy = 0.0052748207664
55: B1 -> B56, energy = 0.005497924968
56: B1 -> B57, energy = 0.0052907567808
57: B1 -> B58, energy = 0.0056891571407999995
58: B1 -> B59, energy = 0.0056094770688
59: B1 -> B60, energy = 0.00557760504
60: B1 -> B61, energy = 0.005816645256
61: B1 -> B62, energy = 0.0060238134431999995
62: B1 -> B63, energy = 0.006613445976
63: B1 -> B64, energy = 0.006868422206399999
64: B1 -> B65, energy = 0.0074899267680000004