GMTKN30 DC9

References

doi: https://doi.org/10.1021/ct900489g

Molecules

13dip be4 be c20bowl c20cage carbooxo1 carbooxo2 ch2n2 ethen heptahexaene heptatriyne iso_e35 iso_e36 iso_p35 iso_p36 omcb s2 s8 tmethen

Reactions

1: iso_p36 -> iso_e36 (1), energy = -0.001593601437640522

2: c20cage -> c20bowl (2), energy = -0.02119489912061894

3: heptahexaene -> heptatriyne (3), energy = -0.022788500558259466

4: 2tmethen -> omcb (4), energy = -0.03059714760269802

5: iso_p35 -> iso_e35 (5), energy = -0.03107522803399018

6: carbooxo2 -> carbooxo1 (6), energy = -0.04286787867253004

7: ethen + ch2n2 -> 13dip (7), energy = -0.06071621477410389

8: 4be -> be4 (8), energy = -0.14087436708742215

9: 4s2 -> s8 (9), energy = -0.16095374520169273