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BHROT27 results

Density functional: TPSSh

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 ethane_st ethane_ecl -1 1 2.73 -0.14 -0.09 -0.13
2 tmethane_60 tmethane_0 -1 1 7.01 -0.59 -0.35 -0.50
3 tmethane_60 tmethane_120 -1 1 3.46 -0.44 -0.10 -0.22
4 tmethane_180 tmethane_120 -1 1 3.72 -0.43 -0.25 -0.34
5 methanol_st methanol_ecl -1 1 1.01 0.00 0.02 0.00
6 methylamine_st methylamine_ecl -1 1 2.28 0.22 0.27 0.23
7 h2o2 h2o2_trans -1 1 1.01 0.03 0.03 0.03
8 h2o2 h2o2_cis -1 1 7.17 0.03 0.06 0.02
9 h2s2 h2s2_trans -1 1 5.79 0.35 0.41 0.35
10 h2s2 h2s2_cis -1 1 8.03 0.40 0.36 0.39
11 n2h4_st1 n2h4_ecl1 -1 1 1.62 0.12 0.14 0.12
12 n2h4_st1 n2h4_ecl2 -1 1 8.41 -0.00 0.05 -0.01
13 nh2oh_st1 nh2oh_ecl -1 1 6.91 0.01 0.05 0.01
14 nh2oh_st2 nh2oh_ecl -1 1 2.68 0.05 0.06 0.05
15 acetamide_RC acetamide_TS1 -1 1 17.24 1.41 1.29 1.35
16 acetamide_RC acetamide_TS2 -1 1 14.52 1.41 1.34 1.43
17 biphenyl biphenyl_TS -1 1 2.10 -0.43 -0.20 -0.39
18 bifuran_anti bifuran_TS -1 1 3.89 1.12 1.30 1.20
19 bifuran_syn bifuran_TS -1 1 2.09 1.37 1.43 1.47
20 bithiophene_anti bithiophene_TS -1 1 1.78 0.52 0.68 0.61
21 bithiophene_syn bithiophene_TS -1 1 1.39 0.59 0.42 0.67
22 butadiene_strans butadiene_TS -1 1 6.30 1.15 1.12 1.11
23 butadiene_scis butadiene_TS -1 1 3.35 0.49 0.59 0.62
24 ethylthiourea_180 ethylthiourea_TS1 -1 1 10.36 0.78 0.59 0.72
25 ethylthiourea_0 ethylthiourea_TS1 -1 1 10.24 0.92 0.71 0.78
26 ethylthiourea_180 ethylthiourea_TS2 -1 1 17.20 0.73 0.50 0.73
27 ethylthiourea_0 ethylthiourea_TS2 -1 1 17.08 0.86 0.62 0.80
MD 0.39 0.41 0.41
MAD 0.54 0.48 0.53
RMSD 0.70 0.65 0.70