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BHROT27 results

Density functional: B97-D3

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. D3(0) D3(BJ)
1 ethane_st ethane_ecl -1 1 2.73 -0.18 -0.23
2 tmethane_60 tmethane_0 -1 1 7.01 0.24 0.00
3 tmethane_60 tmethane_120 -1 1 3.46 0.23 0.06
4 tmethane_180 tmethane_120 -1 1 3.72 -0.04 -0.15
5 methanol_st methanol_ecl -1 1 1.01 0.04 -0.02
6 methylamine_st methylamine_ecl -1 1 2.28 0.35 0.29
7 h2o2 h2o2_trans -1 1 1.01 0.06 0.03
8 h2o2 h2o2_cis -1 1 7.17 -0.12 -0.15
9 h2s2 h2s2_trans -1 1 5.79 0.20 0.08
10 h2s2 h2s2_cis -1 1 8.03 -0.19 -0.09
11 n2h4_st1 n2h4_ecl1 -1 1 1.62 0.18 0.13
12 n2h4_st1 n2h4_ecl2 -1 1 8.41 -0.11 -0.19
13 nh2oh_st1 nh2oh_ecl -1 1 6.91 -0.13 -0.15
14 nh2oh_st2 nh2oh_ecl -1 1 2.68 0.13 0.03
15 acetamide_RC acetamide_TS1 -1 1 17.24 1.16 1.17
16 acetamide_RC acetamide_TS2 -1 1 14.52 1.37 1.41
17 biphenyl biphenyl_TS -1 1 2.10 0.17 -0.15
18 bifuran_anti bifuran_TS -1 1 3.89 1.19 1.07
19 bifuran_syn bifuran_TS -1 1 2.09 1.31 1.33
20 bithiophene_anti bithiophene_TS -1 1 1.78 0.77 0.60
21 bithiophene_syn bithiophene_TS -1 1 1.39 0.32 0.65
22 butadiene_strans butadiene_TS -1 1 6.30 1.36 1.21
23 butadiene_scis butadiene_TS -1 1 3.35 0.76 0.70
24 ethylthiourea_180 ethylthiourea_TS1 -1 1 10.36 0.15 0.27
25 ethylthiourea_0 ethylthiourea_TS1 -1 1 10.24 0.38 0.41
26 ethylthiourea_180 ethylthiourea_TS2 -1 1 17.20 -0.48 -0.18
27 ethylthiourea_0 ethylthiourea_TS2 -1 1 17.08 -0.25 -0.03
MD 0.33 0.30
MAD 0.44 0.40
RMSD 0.62 0.60