GMTKN55 PA26
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
L. Goerigk; S. Grimme, J. Chem. Theory Comput., 2010, 6, 107-126: https://doi.org/10.1021/ct900489g
Molecules
h2o p4 ethanolp h2s si2h6p sih4p p2 h2 c2h2p Ap assp cys nh3p p4p c2f6p ch3cooh ch2sp hclp ph3 phosphapyrrolp G c2f6 Tp T A ch3coohp h2p glyp h2op p8 p6 c2h2 hcl p8p Gp p2p phenolp ass ethanol phenol h2sp phosphapyrrol Cp nh3 p6p cysp C sih4 si2h6 ch2s ph3p gly
Reactions
1: p2p -> p2, energy = 0.266450160768
2: p4p -> p4, energy = 0.307405717776
3: p6p -> p6, energy = 0.33338142124799997
4: p8p -> p8, energy = 0.349317435648
5: nh3p -> nh3, energy = 0.33768414513600004
6: h2op -> h2o, energy = 0.27314328681600003
7: c2h2p -> c2h2, energy = 0.250832866656
8: sih4p -> sih4, energy = 0.25003606593600003
9: ph3p -> ph3, energy = 0.30724635763200003
10: h2sp -> h2s, energy = 0.277764730992
11: hclp -> hcl, energy = 0.21959827843200003
12: h2p -> h2, energy = 0.169240472928
13: c2f6p -> c2f6, energy = 0.192507053952
14: ethanolp -> ethanol, energy = 0.30581211633600003
15: ch3coohp -> ch3cooh, energy = 0.304218514896
16: glyp -> gly, energy = 0.34772383420799996
17: phenolp -> phenol, energy = 0.31935772857600003
18: assp -> ass, energy = 0.334975022688
19: ch2sp -> ch2s, energy = 0.300075151152
20: si2h6p -> si2h6, energy = 0.289876101936
21: cysp -> cys, energy = 0.35266399867200005
22: phosphapyrrolp -> phosphapyrrol, energy = 0.349954876224
23: Ap -> A, energy = 0.307405717776
24: Tp -> T, energy = 0.335771823408
25: Gp -> G, energy = 0.37608993984
26: Cp -> C, energy = 0.374655698544