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BHROT27 results

Density functional: HSE03

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 -0.07 -0.01 -0.06
2 tmethane_60 tmethane_0 -1 1 7.01 -0.11 0.07 -0.06
3 tmethane_60 tmethane_120 -1 1 3.46 -0.22 0.02 -0.08
4 tmethane_180 tmethane_120 -1 1 3.72 -0.17 -0.05 -0.14
5 methanol_st methanol_ecl -1 1 1.01 0.00 0.02 0.00
6 methylamine_st methylamine_ecl -1 1 2.28 0.25 0.30 0.25
7 h2o2 h2o2_trans -1 1 1.01 0.10 0.10 0.10
8 h2o2 h2o2_cis -1 1 7.17 0.16 0.19 0.16
9 h2s2 h2s2_trans -1 1 5.79 0.39 0.43 0.40
10 h2s2 h2s2_cis -1 1 8.03 0.48 0.44 0.49
11 n2h4_st1 n2h4_ecl1 -1 1 1.62 0.14 0.15 0.14
12 n2h4_st1 n2h4_ecl2 -1 1 8.41 0.65 0.69 0.65
13 nh2oh_st1 nh2oh_ecl -1 1 6.91 0.16 0.19 0.16
14 nh2oh_st2 nh2oh_ecl -1 1 2.68 0.31 0.33 0.32
15 acetamide_RC acetamide_TS1 -1 1 17.24 1.57 1.52 1.55
16 acetamide_RC acetamide_TS2 -1 1 14.52 1.53 1.48 1.53
17 biphenyl biphenyl_TS -1 1 2.10 -0.25 -0.08 -0.21
18 bifuran_anti bifuran_TS -1 1 3.89 1.35 1.48 1.39
19 bifuran_syn bifuran_TS -1 1 2.09 1.57 1.61 1.63
20 bithiophene_anti bithiophene_TS -1 1 1.78 0.60 0.77 0.62
21 bithiophene_syn bithiophene_TS -1 1 1.39 0.56 0.45 0.77
22 butadiene_strans butadiene_TS -1 1 6.30 0.91 0.94 0.87
23 butadiene_scis butadiene_TS -1 1 3.35 0.32 0.44 0.41
24 ethylthiourea_180 ethylthiourea_TS1 -1 1 10.36 1.25 1.13 1.22
25 ethylthiourea_0 ethylthiourea_TS1 -1 1 10.24 1.57 1.43 1.34
26 ethylthiourea_180 ethylthiourea_TS2 -1 1 17.20 1.09 0.98 1.23
27 ethylthiourea_0 ethylthiourea_TS2 -1 1 17.08 1.42 1.28 1.35
MD 0.58 0.60 0.59
MAD 0.64 0.61 0.63
RMSD 0.84 0.82 0.84