GMTKN55 W4-11
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
reference data: http://dx.doi.org/10.1016/j.cplett.2011.05.007
A. Karton, S. Daon, J. M. L. Martin and B. Ruscic, Chem. Phys. Lett., 2011, 510, 165-178: http://dx.doi.org/10.1016/j.cplett.2011.05.007
Molecules
alf3 h2o ch3f hcno ch2ch ch2f2 hcnh p4 honc h2s ketene s2 c2h6 oclo t-hono ccl2 s3 f2o p2 oxirane b2h6 c-hooo b2 h2 hco ch2-sing fo2 be foof no al nh bf3 oxirene hcn n2h4 fccf be2 hnco hno sio hnnn bh3 sih cn sif so3 becl2 o2 ch2-trip so2 f2 ch co cf cs c2h3f o3 cloo hooh clo s2o clf hccf n ch2c ph3 ch2nh c-n2h2 nh2cl hocl t-hcoh ocs s alh3 f methanol o h allene ch2nh2 propyne ch3 h2cn ch4 c2h4 so n2h sif4 n2o h2co ssh s4-c2v dioxirane c2h2 si alcl bh hcl bf hs no2 propane ch3nh hf t-n2h2 glyoxal acetaldehyde hoo c-hcoh ch3nh2 bn ethanol cs2 propene hof nccn bef2 n2 nh2 f2co formic oh c2h5f of bn3pi clcn nh3 c-hono acetic c2 hnc cl cl2 c t-hooo sih4 alf si2h6 bhf2 cf2 cch alh hocn cl2o alcl3 b hcof co2 sih3f p cf4
Reactions
1: h2 -> 2h, energy = 0.17448820246992
2: alh3 -> al + 3h, energy = 0.33970642536336004
3: alh -> al + h, energy = 0.1172412579408
4: sih4 -> si + 4h, energy = 0.5178328199208
5: bh3 -> b + 3h, energy = 0.44825936825327994
6: bh -> b + h, energy = 0.1354481543928
7: ch2-trip -> c + 2h, energy = 0.3039715066728
8: sih -> si + h, energy = 0.11780061204624001
9: si2h6 -> 2si + 6h, energy = 0.8539871076744
10: ch3 -> c + 3h, energy = 0.4906220753328
11: ch4 -> c + 4h, energy = 0.6699819174048001
12: b2h6 -> 2b + 6h, energy = 0.96735272691312
13: sih3f -> si + 3h + f, energy = 0.60995573196432
14: ph3 -> p + 3h, energy = 0.38607704006448
15: c2h6 -> 2c + 6h, energy = 1.1363653148352
16: propane -> 3c + 8h, energy = 1.60620523378896
17: ch2-sing -> c + 2h, energy = 0.28916854289664
18: ch -> c + h, energy = 0.13421470687824
19: h2s -> 2h + s, energy = 0.29308402163472
20: hs -> h + s, energy = 0.13980824793264
21: c2h5f -> 2c + 5h + f, energy = 1.14978662616288
22: ch3nh2 -> c + n + 5h, energy = 0.9279557121134401
23: ch3f -> c + f + 3h, energy = 0.67402807146096
24: propene -> 3c + 6h, energy = 1.37301194147232
25: nh3 -> n + 3h, energy = 0.47492191394592
26: ethanol -> 2c + o + 6h, energy = 1.29279482578704
27: ch3nh -> c + n + 4h, energy = 0.75636945786576
28: c2h4 -> 2c + 4h, energy = 0.8989426042968001
29: methanol -> c + o + 4h, energy = 0.81831593304144
30: hcl -> h + cl, energy = 0.17131056119856
31: nh2 -> n + 2h, energy = 0.29097728053104
32: nh -> n + h, energy = 0.13242190525824002
33: ch2nh2 -> c + n + 4h, energy = 0.76855572807744
34: bhf2 -> b + h + 2f, energy = 0.65492716460112
35: h2o -> 2h + o, energy = 0.37126770188256
36: hf -> h + f, energy = 0.22571770796159998
37: ch2ch -> 2c + 3h, energy = 0.71087532395664
38: oh -> o + h, energy = 0.17084682317952
39: propyne -> 3c + 4h, energy = 1.1244531440712
40: acetaldehyde -> 2c + o + 4h, energy = 1.08024504652416
41: allene -> 3c + 4h, energy = 1.122054773904
42: sif4 -> si + 4f, energy = 0.9207510400032
43: bf3 -> b + 3f, energy = 0.7505432510011201
44: c2h3f -> 2c + f + 3h, energy = 0.91455511760448
45: oxirane -> 2c + o + 4h, energy = 1.03827277179744
46: ch2f2 -> c + 2f + 2h, energy = 0.6974683550419201
47: alf3 -> al + 3f, energy = 0.68678963179248
48: bef2 -> be + 2f, energy = 0.49258061150256
49: ch2c -> 2c + 2h, energy = 0.5735913407049601
50: n2h4 -> 4h + 2n, energy = 0.69844523272464
51: ch2nh -> c + n + 3h, energy = 0.70029381039504
52: alf -> al + f, energy = 0.2610000438432
53: acetic -> 2c + 2o + 4h, energy = 1.2812826489844802
54: c2h2 -> 2c + 2h, energy = 0.6462452239559999
55: h2co -> 2h + c + o, energy = 0.5970555283075201
56: h2cn -> 2h + c + n, energy = 0.54779890139856
57: bf -> b + f, energy = 0.29085935402448
58: becl2 -> be + 2cl, energy = 0.35899697079456
59: t-hcoh -> c + o + 2h, energy = 0.5138998115668799
60: alcl3 -> al + 3cl, energy = 0.49824108381744003
61: c-hcoh -> c + o + 2h, energy = 0.50620271661168
62: alcl -> al + cl, energy = 0.19540422136992
63: ketene -> 2c + o + 2h, energy = 0.85012581138528
64: sif -> si + f, energy = 0.22742286150240001
65: formic -> c + 2o + 2h, energy = 0.79982696913456
66: hcnh -> c + n + 2h, energy = 0.53584689059856
67: glyoxal -> 2c + 2o + 2h, energy = 1.01209786814544
68: hcof -> c + o + f + h, energy = 0.64340542618992
69: nh2cl -> n + cl + 2h, energy = 0.39530717960496
70: cf4 -> c + 4f, energy = 0.7629526254144
71: hccf -> 2c + f + h, energy = 0.63500555299968
72: hcn -> h + c + n, energy = 0.49946337612192004
73: hnc -> h + c + n, energy = 0.47521673021231997
74: cch -> 2c + h, energy = 0.42415774007472
75: hco -> h + c + o, energy = 0.44528730156768004
76: co -> c + o, energy = 0.41390132120687995
77: oxirene -> 2c + o + 2h, energy = 0.72679699594368
78: f2co -> c + o + 2f, energy = 0.6703261353158401
79: hocn -> c + o + n + h, energy = 0.65348176809504
80: hooh -> 2h + 2o, energy = 0.42882061788816
81: t-n2h2 -> 2h + 2n, energy = 0.47255700940896
82: hnco -> c + o + n + h, energy = 0.69279750922128
83: c-n2h2 -> 2h + 2n, energy = 0.4639531552344
84: cf2 -> c + 2f, energy = 0.41239536784608
85: co2 -> c + 2o, energy = 0.62172925940304
86: fccf -> 2c + 2f, energy = 0.61526879916528
87: dioxirane -> c + 2o + 2h, energy = 0.65342280484176
88: cf -> c + f, energy = 0.21150437671824002
89: ssh -> 2s + h, energy = 0.26314821858431997
90: hocl -> h + o + cl, energy = 0.26490277376976
91: nccn -> 2n + 2c, energy = 0.80004688613328
92: n2 -> 2n, energy = 0.3641140250184
93: n2h -> 2n + h, energy = 0.35834359420416
94: ocs -> o + c + s, energy = 0.53504690267568
95: sio -> si + o, energy = 0.30764794519488
96: clcn -> cl + c + n, energy = 0.45488875024368003
97: hoo -> h + 2o, energy = 0.27972964156752
98: hcno -> c + o + n + h, energy = 0.58161831115824
99: honc -> c + o + n + h, energy = 0.55799795061456
100: hno -> h + n + o, energy = 0.3281066004816
101: hof -> h + o + f, energy = 0.25282964926032
102: c-hono -> h + n + 2o, energy = 0.49755264799536
103: t-hono -> h + n + 2o, energy = 0.49823789661456
104: cs2 -> c + 2s, energy = 0.44744822512032006
105: hnnn -> h + 3n, energy = 0.5287330537704
106: cs -> c + s, energy = 0.27444685279392
107: cn -> c + n, energy = 0.288999621144
108: so3 -> s + 3o, energy = 0.55288886439792
109: ccl2 -> c + 2cl, energy = 0.28263637059408
110: bn3pi -> b + n, energy = 0.1686269363736
111: so2 -> s + 2o, energy = 0.41532600089424
112: no -> n + o, energy = 0.24341465195280002
113: so -> s + o, energy = 0.2015348061096
114: n2o -> 2n + o, energy = 0.43162535642256
115: c-hooo -> h + 3o, energy = 0.37145096604816
116: s2 -> 2s, energy = 0.16613454372144001
117: p4 -> 4p, energy = 0.46306551923232
118: cl2 -> 2cl, energy = 0.09521768604
119: o2 -> 2o, energy = 0.19254530038656
120: f2 -> 2f, energy = 0.062217387420480004
121: t-hooo -> h + 3o, energy = 0.37178243514768
122: s2o -> 2s + o, energy = 0.33271370224464003
123: p2 -> 2p, energy = 0.18739637413392002
124: clf -> cl + f, energy = 0.100078170432
125: no2 -> n + 2o, energy = 0.36315308335008
126: clo -> cl + o, energy = 0.10429643344368
127: s3 -> 3s, energy = 0.26830511284416003
128: cl2o -> 2cl + o, energy = 0.16168202129808
129: s4-c2v -> 4s, energy = 0.37345731026112
130: of -> o + f, energy = 0.08458039642800001
131: c2 -> 2c, energy = 0.23429606451312
132: oclo -> 2o + cl, energy = 0.2041722164928
133: f2o -> 2f + o, energy = 0.1494479430432
134: b2 -> 2b, energy = 0.10750275954096
135: fo2 -> f + 2o, energy = 0.21469157959824
136: cloo -> cl + 2o, energy = 0.2014073179944
137: foof -> 2f + 2o, energy = 0.24281545781136
138: o3 -> 3o, energy = 0.23494147309632
139: bn -> b + n, energy = 0.16770902194416
140: be2 -> 2be, energy = 0.00425332224336