GMTKN30 W4-08
References
L. Goerigk, and S. Grimme in Phys. J. Chem. Theory Comput., 2011: https://doi.org/10.1021/ct100466k
Molecules
h2cn alcl ch2nh2 n2o f ch3nh2 co2 o2 clo n2h4 c2h2 cn ph3 f2o f2 n2 h2 b2 hno nh2 foof so ocs alf be hco be2 hf p4 ch2 alh oclo c2h cs2 c2h4 p2 h si2h6 of alh3 cf2 s3 cl alcl3 bh cs becl2 p nh3 bh3 nh cf ccl2 n2h c2h6 bf3 ch2c sih ch3 ssh no c c2 sih4 fo2 cl2 s4 hocl hs s2 s cloo h2o2 al ch2nh bf2h bn_T o3 bef2 hoo clcn sif hcl cl2o oh so2 sio ch4 o b n so3 hof nccn no2 ch h2o ch2o si s2o h2s b2h6 bf hcn clf bn_S ch2ch co n2h2 ch3nh alf3
Reactions
1: b2h6 -> 6h + 2b, energy = 0.9673479461088
2: bf2h -> h + b + 2f, energy = 0.6549223837968
3: bf3 -> 3f + b, energy = 0.7505384701968001
4: c2h6 -> 6h + 2c, energy = 1.1363653148352
5: h2cn -> 2h + c + n, energy = 0.547800495
6: nccn -> 2c + 2n, energy = 0.8000516669376
7: ch2nh2 -> 4h + c + n, energy = 0.7685621024832
8: ch3nh -> 4h + c + n, energy = 0.7563710514672
9: ch3nh2 -> 5h + c + n, energy = 0.9279541185119999
10: cf2 -> 2f + c, energy = 0.41239218064319993
11: n2h -> h + 2n, energy = 0.35833721979840005
12: n2h2 -> 2h + 2n, energy = 0.47255063500319994
13: n2h4 -> 4h + 2n, energy = 0.6984436391232
14*: fo2 -> f + 2o, energy = 0.2146899859968
15*: foof -> 2f + 2o, energy = 0.24281705141280002
16: alf3 -> 3f + al, energy = 0.6867944125968001
17: si2h6 -> 6h + 2si, energy = 0.8539950756815999
18: p4 -> 4p, energy = 0.4630687064352
19: so2 -> s + 2o, energy = 0.4153244072928
20: so3 -> s + 3o, energy = 0.5528840835936
21: ocs -> o + c + s, energy = 0.53505168348
22: cs2 -> c + 2s, energy = 0.44745141232319996
23: s2o -> o + 2s, energy = 0.3327121086432
24*: s3 -> 3s, energy = 0.2682987384384
25*: s4 -> 4s, energy = 0.373460497464
26: becl2 -> be + 2cl, energy = 0.35899059638880004
27: ccl2 -> c + 2cl, energy = 0.2826411513984
28: alcl3 -> al + 3cl, energy = 0.49823949021599995
29: clcn -> cl + c + n, energy = 0.454893531048
30*: oclo -> 2o + cl, energy = 0.2041722164928
31*: cloo -> 2o + cl, energy = 0.2014152860016
32*: cl2o -> o + 2cl, energy = 0.1616868021024
33: h2 -> 2h, energy = 0.1744834216656
34: oh -> h + o, energy = 0.1708500103824
35: hf -> h + f, energy = 0.22571770796159998
36: h2o -> 2h + o, energy = 0.3712613274768
37: ch -> h + c, energy = 0.1342131132768
38: ch2 -> 2h + c, energy = 0.3039635386656
39: ch3 -> 3h + c, energy = 0.4906220753328
40: ch4 -> 4h + c, energy = 0.6699819174048001
41: c2h -> h + 2c, energy = 0.42415295927040003
42: c2h2 -> 2h + 2c, energy = 0.6462372559488
43: nh3 -> 3h + n, energy = 0.4749251011488
44*: c2 -> 2c, energy = 0.2342912837088
45: n2 -> 2n, energy = 0.36410605701119997
46: co -> c + o, energy = 0.41390610201120004
47: cn -> c + n, energy = 0.288999621144
48: no -> o + n, energy = 0.24342261996
49: o2 -> 2o, energy = 0.1925389259808
50*: of -> o + f, energy = 0.0845883644352
51*: f2 -> 2f, energy = 0.0622142002176
52: ph3 -> 3h + p, energy = 0.3860818208688
53: hs -> h + s, energy = 0.13980665433120001
54: h2s -> 2h + s, energy = 0.2930792408304
55: hcl -> h + cl, energy = 0.1713121548
56: so -> s + o, energy = 0.2015427741168
57: clo -> cl + o, energy = 0.10430121424800001
58: clf -> cl + f, energy = 0.100078170432
59: p2 -> 2p, energy = 0.1873915933296
60: s2 -> 2s, energy = 0.16613295012
61: cl2 -> 2cl, energy = 0.09521768604
62*: be2 -> 2be, energy = 0.0042549158448
63*: b2 -> 2b, energy = 0.10750435314239999
64: bh -> h + b, energy = 0.1354401863856
65: bh3 -> 3h + b, energy = 0.44826414905760004
66*: bn_S -> n + b, energy = 0.1677106155456
67: bf -> f + b, energy = 0.2908641348288
68: nh -> n + h, energy = 0.132428279664
69: nh2 -> n + 2h, energy = 0.2909756869296
70: hcn -> h + c + n, energy = 0.49946656332480005
71: hof -> h + o + f, energy = 0.252824868456
72: alh -> h + al, energy = 0.1172412579408
73: alh3 -> 3h + al, energy = 0.33970801896479996
74: alf -> f + al, energy = 0.2610000438432
75: alcl -> cl + al, energy = 0.1954074085728
76: sih -> h + si, energy = 0.11779901844480001
77: sih4 -> 4h + si, energy = 0.517840787928
78: sio -> o + si, energy = 0.30764475799200003
79: sif -> f + si, energy = 0.22742286150240001
80: cs -> c + s, energy = 0.2744500399968
81*: bn_T -> n + b, energy = 0.1686349043808
82: cf -> c + f, energy = 0.2115027831168
83: bef2 -> be + 2f, energy = 0.492582205104
84: ch2c -> 2h + 2c, energy = 0.5735849662992
85: ch2ch -> 3h + 2c, energy = 0.7108737303552
86: c2h4 -> 4h + 2c, energy = 0.898950572304
87: ch2nh -> 3h + c + n, energy = 0.7002922167936
88: hco -> h + c + o, energy = 0.44528411436480003
89: ch2o -> 2h + c + o, energy = 0.5970587155104
90: co2 -> c + 2o, energy = 0.6217276658016
91: hno -> h + n + o, energy = 0.3281066004816
92: no2 -> n + 2o, energy = 0.3631498961472
93: n2o -> 2n + o, energy = 0.43162695002400003
94*: o3 -> 3o, energy = 0.23494466029920003
95: hoo -> h + 2o, energy = 0.2797248607632
96: h2o2 -> 2h + 2o, energy = 0.4288222114896
97*: f2o -> 2f + o, energy = 0.1494479430432
98: hocl -> h + o + cl, energy = 0.2649043673712
99: ssh -> h + 2s, energy = 0.2631514057872