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BHROT27 results

Density functional: BP86

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 -0.29 -0.21 -0.28
2 tmethane_60 tmethane_0 -1 1 7.01 -0.32 0.02 -0.20
3 tmethane_60 tmethane_120 -1 1 3.46 -0.33 0.18 -0.03
4 tmethane_180 tmethane_120 -1 1 3.72 -0.34 -0.04 -0.23
5 methanol_st methanol_ecl -1 1 1.01 0.00 0.02 0.00
6 methylamine_st methylamine_ecl -1 1 2.28 0.35 0.41 0.35
7 h2o2 h2o2_trans -1 1 1.01 0.02 0.02 0.02
8 h2o2 h2o2_cis -1 1 7.17 -0.14 -0.09 -0.14
9 h2s2 h2s2_trans -1 1 5.79 0.11 0.21 0.12
10 h2s2 h2s2_cis -1 1 8.03 0.07 0.01 0.06
11 n2h4_st1 n2h4_ecl1 -1 1 1.62 0.09 0.11 0.09
12 n2h4_st1 n2h4_ecl2 -1 1 8.41 -0.11 -0.04 -0.12
13 nh2oh_st1 nh2oh_ecl -1 1 6.91 -0.08 -0.03 -0.09
14 nh2oh_st2 nh2oh_ecl -1 1 2.68 0.04 0.05 0.04
15 acetamide_RC acetamide_TS1 -1 1 17.24 1.40 1.21 1.34
16 acetamide_RC acetamide_TS2 -1 1 14.52 1.46 1.34 1.48
17 biphenyl biphenyl_TS -1 1 2.10 -0.43 -0.08 -0.37
18 bifuran_anti bifuran_TS -1 1 3.89 0.74 1.03 0.85
19 bifuran_syn bifuran_TS -1 1 2.09 1.01 1.12 1.15
20 bithiophene_anti bithiophene_TS -1 1 1.78 0.36 0.62 0.49
21 bithiophene_syn bithiophene_TS -1 1 1.39 0.51 0.27 0.66
22 butadiene_strans butadiene_TS -1 1 6.30 1.18 1.14 1.13
23 butadiene_scis butadiene_TS -1 1 3.35 0.46 0.61 0.64
24 ethylthiourea_180 ethylthiourea_TS1 -1 1 10.36 0.48 0.21 0.41
25 ethylthiourea_0 ethylthiourea_TS1 -1 1 10.24 0.67 0.36 0.44
26 ethylthiourea_180 ethylthiourea_TS2 -1 1 17.20 0.10 -0.24 0.16
27 ethylthiourea_0 ethylthiourea_TS2 -1 1 17.08 0.29 -0.08 0.20
MD 0.27 0.30 0.30
MAD 0.42 0.36 0.41
RMSD 0.59 0.55 0.59