GMTKN55 HAL59

References

GMTKN55: https://www.chemie.uni-bonn.de/grimme/de/software/gmtkn/gmtkn55
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

Molecules

30_CF3I-benB 26_benI-mSHAB MeI_NCH 20_benBr-acetoneB NH3_F3CI PCH 21_benI-acetoneB FI_PCH BrBr_OCH2 NCH_NIS MeI_FCCH NCH_FCl F3CI PCH_FBr OPH3 12_benF6-benAB PCH_PhI 27_CH3Br-benA 11_benF3-benA MeI_OPH3 23_benBr-Nm3AB 11_benF3-benAB FCCH 24_benI-Nm3B NCH_PhI NBS 25_benBr-mSHB 26_benI-mSHA PhBr FI_OCH2 27_CH3Br-benAB 25_benBr-mSHAB 29_CF3Br-benA NH3_PhBr 28_CH3I-benB 22_benCl-Nm3B 20_benBr-acetoneAB 19_benCl-acetoneAB 23_benBr-Nm3A 24_benI-Nm3AB MeI_NH3 19_benCl-acetoneA NH3_NBS MeI NCH_FBr 29_CF3Br-benAB MeI_pyr BrBr_PCH 22_benCl-Nm3AB PCH_FCl MeI_FMe PCH_NIS 12_benF6-benA 21_benI-acetoneA PCH_NBS PCH_PhBr 20_benBr-acetoneA NCH_F3CI 30_CF3I-benA NH3_NIS FI_FCCH NH3_FCl 27_CH3Br-benB BrBr BrBr_NH3 30_CF3I-benAB FI_NCH BrBr_pyr 24_benI-Nm3A FI_OPH3 FCl 11_benF3-benB BrBr_FMe NCH NIS MeI_PCH 28_CH3I-benAB FI NH3_PhI BrBr_NCH FMe FI_pyr BrBr_FCCH 26_benI-mSHB pyr FI_FMe MeI_OCH2 25_benBr-mSHA NCH_PhBr NH3 29_CF3Br-benB FI_NH3 FBr PCH_F3CI 23_benBr-Nm3B 19_benCl-acetoneB OCH2 BrBr_OPH3 28_CH3I-benA 22_benCl-Nm3A PhI NCH_NBS NH3_FBr 21_benI-acetoneAB 12_benF6-benB

Reactions

1: PCH_PhBr -> PCH + PhBr, energy = 0.001354561224
2: NCH_PhBr -> NCH + PhBr, energy = 0.0018326416559999999
3: NH3_PhBr -> NH3 + PhBr, energy = 0.0032190749088000003
4: MeI_PCH -> MeI + PCH, energy = 0.001354561224
5: MeI_NCH -> MeI + NCH, energy = 0.0022629140448
6: MeI_NH3 -> MeI + NH3, energy = 0.0043505319312
7: PCH_PhI -> PCH + PhI, energy = 0.0014661133248
8: NCH_PhI -> NCH + PhI, energy = 0.0029800346928000004
9: NH3_PhI -> NH3 + PhI, energy = 0.0053066927952000005
10: PCH_F3CI -> PCH + F3CI, energy = 0.0014183052816
11: NCH_F3CI -> NCH + F3CI, energy = 0.0057529011984
12: NH3_F3CI -> NH3 + F3CI, energy = 0.0093703764672
13: BrBr_PCH -> BrBr + PCH, energy = 0.0018804496992
14: BrBr_NCH -> BrBr + NCH, energy = 0.0057529011984
15: BrBr_NH3 -> BrBr + NH3, energy = 0.011617354497600001
16: PCH_NBS -> PCH + NBS, energy = 0.0018963857135999998
17: NCH_NBS -> NCH + NBS, energy = 0.006884358220800001
18: NH3_NBS -> NH3 + NBS, energy = 0.0127806835488
19: PCH_FCl -> PCH + FCl, energy = 0.0018485776704
20: NCH_FCl -> NCH + FCl, energy = 0.007665222926399999
21: NH3_FCl -> NH3 + FCl, energy = 0.0167965591776
22: PCH_NIS -> PCH + NIS, energy = 0.0024382102032
23: NCH_NIS -> NCH + NIS, energy = 0.0094181845104
24: NH3_NIS -> NH3 + NIS, energy = 0.017513679825600002
25: PCH_FBr -> PCH + FBr, energy = 0.0032987549808
26: NCH_FBr -> NCH + FBr, energy = 0.0119998188432
27: NH3_FBr -> NH3 + FBr, energy = 0.024382102032000003
28: FI_PCH -> FI + PCH, energy = 0.004366467945600001
29: FI_NCH -> FI + NCH, energy = 0.0148683014352
30: FI_NH3 -> FI + NH3, energy = 0.0272665206384
31: MeI_FCCH -> MeI + FCCH, energy = 0.00079680072
32: BrBr_FCCH -> BrBr + FCCH, energy = 0.0011792650656
33: FI_FCCH -> FI + FCCH, energy = 0.0004621444176
34: MeI_FMe -> MeI + FMe, energy = 0.002709122448
35: BrBr_FMe -> BrBr + FMe, energy = 0.0045736361328
36: FI_FMe -> FI + FMe, energy = 0.0095138005968
37: MeI_OCH2 -> MeI + OCH2, energy = 0.0038087074416
38: BrBr_OCH2 -> BrBr + OCH2, energy = 0.0070277823504000005
39: FI_OCH2 -> FI + OCH2, energy = 0.0158403983136
40: MeI_OPH3 -> MeI + OPH3, energy = 0.0053226288096
41: BrBr_OPH3 -> BrBr + OPH3, energy = 0.009481928568
42: FI_OPH3 -> FI + OPH3, energy = 0.0212905152384
43: MeI_pyr -> MeI + pyr, energy = 0.0057529011984
44: BrBr_pyr -> BrBr + pyr, energy = 0.014453965060800001
45: FI_pyr -> FI + pyr, energy = 0.0324138532896
46: 11_benF3-benAB -> 11_benF3-benA + 11_benF3-benB, energy = 0.007011846336000001
47: 12_benF6-benAB -> 12_benF6-benA + 12_benF6-benB, energy = 0.0097528408128
48: 19_benCl-acetoneAB -> 19_benCl-acetoneA + 19_benCl-acetoneB, energy = 0.0023744661456
49: 20_benBr-acetoneAB -> 20_benBr-acetoneA + 20_benBr-acetoneB, energy = 0.0038724514992
50: 21_benI-acetoneAB -> 21_benI-acetoneA + 21_benI-acetoneB, energy = 0.0055138609824
51: 22_benCl-Nm3AB -> 22_benCl-Nm3A + 22_benCl-Nm3B, energy = 0.0033624990384
52: 23_benBr-Nm3AB -> 23_benBr-Nm3A + 23_benBr-Nm3B, energy = 0.0060238134431999995
53: 24_benI-Nm3AB -> 24_benI-Nm3A + 24_benI-Nm3B, energy = 0.0092588243664
54: 25_benBr-mSHAB -> 25_benBr-mSHA + 25_benBr-mSHB, energy = 0.0036971553408
55: 26_benI-mSHAB -> 26_benI-mSHA + 26_benI-mSHB, energy = 0.0049082924352
56: 27_CH3Br-benAB -> 27_CH3Br-benA + 27_CH3Br-benB, energy = 0.0028844186064000002
57: 28_CH3I-benAB -> 28_CH3I-benA + 28_CH3I-benB, energy = 0.0039521315712
58: 29_CF3Br-benAB -> 29_CF3Br-benA + 29_CF3Br-benB, energy = 0.0049561004784
59: 30_CF3I-benAB -> 30_CF3I-benA + 30_CF3I-benB, energy = 0.0062309816304000004