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BHROT27 results

Density functional: MPWB1K

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 0.04 0.10 0.04
2 tmethane_60 tmethane_0 -1 1 7.01 -0.30 -0.12 -0.27
3 tmethane_60 tmethane_120 -1 1 3.46 -0.29 -0.05 -0.20
4 tmethane_180 tmethane_120 -1 1 3.72 -0.15 0.01 -0.14
5 methanol_st methanol_ecl -1 1 1.01 -0.08 -0.06 -0.08
6 methylamine_st methylamine_ecl -1 1 2.28 0.10 0.14 0.10
7 h2o2 h2o2_trans -1 1 1.01 0.16 0.16 0.16
8 h2o2 h2o2_cis -1 1 7.17 0.33 0.35 0.33
9 h2s2 h2s2_trans -1 1 5.79 0.55 0.60 0.55
10 h2s2 h2s2_cis -1 1 8.03 0.62 0.57 0.62
11 n2h4_st1 n2h4_ecl1 -1 1 1.62 0.12 0.14 0.12
12 n2h4_st1 n2h4_ecl2 -1 1 8.41 0.97 1.01 0.97
13 nh2oh_st1 nh2oh_ecl -1 1 6.91 0.24 0.26 0.24
14 nh2oh_st2 nh2oh_ecl -1 1 2.68 0.39 0.40 0.39
15 acetamide_RC acetamide_TS1 -1 1 17.24 1.43 1.37 1.42
16 acetamide_RC acetamide_TS2 -1 1 14.52 1.31 1.26 1.32
17 biphenyl biphenyl_TS -1 1 2.10 0.09 0.25 0.12
18 bifuran_anti bifuran_TS -1 1 3.89 1.41 1.58 1.44
19 bifuran_syn bifuran_TS -1 1 2.09 1.65 1.73 1.68
20 bithiophene_anti bithiophene_TS -1 1 1.78 0.61 0.83 0.61
21 bithiophene_syn bithiophene_TS -1 1 1.39 0.51 0.41 0.56
22 butadiene_strans butadiene_TS -1 1 6.30 0.61 0.66 0.58
23 butadiene_scis butadiene_TS -1 1 3.35 0.25 0.38 0.30
24 ethylthiourea_180 ethylthiourea_TS1 -1 1 10.36 1.81 1.71 1.78
25 ethylthiourea_0 ethylthiourea_TS1 -1 1 10.24 2.11 1.95 2.00
26 ethylthiourea_180 ethylthiourea_TS2 -1 1 17.20 1.73 1.65 1.77
27 ethylthiourea_0 ethylthiourea_TS2 -1 1 17.08 2.04 1.89 1.99
MD 0.68 0.71 0.68
MAD 0.74 0.73 0.73
RMSD 0.99 0.97 0.98