GMTKN30 BHPERI
--------------
References
^^^^^^^^^^
| doi: https://doi.org/10.1021/ct900489g

Molecules
^^^^^^^^^
00r
02r
02ts
03r
03ts
04r
04ts
05r
06ts
07r
07ts
08ts
09r
09ts
1-3-butadiene
13_c2h4
1-3-cyclopentadiene
1-3-pentadiene
13r_1
13r_2
13r_3
13r_4
13r_5
13r_6
13r_7
13r_8
13r_9
13ts_1a
13ts_2a
13ts_3a
13ts_4a
13ts_5a
13ts_6a
13ts_7a
13ts_8a
13ts_9a
1-5-hexadiene
cis-1-3-5-hexatriene
cis-triscyclopropacyclohexane
cyclobutene
ethylene
ortho-xylylene
ts11
ts1
ts2
ts3
ts4
ts5
ts6
ts7
ts8
ts9

Reactions
^^^^^^^^^
| 1: cyclobutene -> ts1 (1), energy = 0.05472427336857553
| 2: cis-1-3-5-hexatriene -> ts2 (2), energy = 0.04927415645184494
| 3: ortho-xylylene -> ts3 (3), energy = 0.04509892068522677
| 4: 1-3-pentadiene -> ts4 (4), energy = 0.06304287287305906
| 5: 1-3-cyclopentadiene -> ts5 (5), energy = 0.04490768851270991
| 6: 1-5-hexadiene -> ts6 (6), energy = 0.0567959552375082
| 7: 1-3-butadiene + ethylene -> ts7 (7), energy = 0.035282335829361154
| 8: 1-3-cyclopentadiene + ethylene -> ts8 (8), energy = 0.029099162251315935
| 9: 21-3-cyclopentadiene -> ts11 (9), energy = 0.015617294088877116
| 10: cis-triscyclopropacyclohexane -> ts9 (10), energy = 0.03752931385643429
| 11: 13r_1 + 13_c2h4 -> 13ts_1a (11), energy = 0.04191171780994573
| 12: 13r_2 + 13_c2h4 -> 13ts_2a (12), energy = 0.02884418602129345
| 13: 13r_3 + 13_c2h4 -> 13ts_3a (13), energy = 0.019441937539214367
| 14: 13r_4 + 13_c2h4 -> 13ts_4a (14), energy = 0.017688975957809792
| 15: 13r_5 + 13_c2h4 -> 13ts_5a (15), energy = 0.008446087619494766
| 16: 13r_6 + 13_c2h4 -> 13ts_6a (16), energy = 0.006374405750562088
| 17: 13r_7 + 13_c2h4 -> 13ts_7a (17), energy = 0.018326416532866003
| 18: 13r_8 + 13_c2h4 -> 13ts_8a (18), energy = 0.006374405750562088
| 19: 13r_9 + 13_c2h4 -> 13ts_9a (19), energy = -0.0022310420126967307
| 20: 02r + 00r -> 02ts (20), energy = 0.02387799805313116
| 21: 03r + 00r -> 03ts (21), energy = 0.0215609971788881
| 22: 04r + 00r -> 04ts (22), energy = 0.03156600946874033
| 23: 05r + 00r -> 06ts (23), energy = 0.04040499952268537
| 24: 07r + 00r -> 07ts (24), energy = 0.02884600272693236
| 25: 07r + 00r -> 08ts (25), energy = 0.028992008490648983
| 26: 09r + 00r -> 09ts (26), energy = 0.04473900580053566