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BHROT27 results

Density functional: B3LYP

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 -0.17 -0.08 -0.16
2 tmethane_60 tmethane_0 -1 1 7.01 -0.13 0.18 -0.01
3 tmethane_60 tmethane_120 -1 1 3.46 -0.27 0.17 0.05
4 tmethane_180 tmethane_120 -1 1 3.72 -0.27 -0.04 -0.10
5 methanol_st methanol_ecl -1 1 1.01 -0.06 -0.04 -0.06
6 methylamine_st methylamine_ecl -1 1 2.28 0.11 0.18 0.12
7 h2o2 h2o2_trans -1 1 1.01 -0.03 -0.02 -0.02
8 h2o2 h2o2_cis -1 1 7.17 -0.04 -0.00 -0.05
9 h2s2 h2s2_trans -1 1 5.79 -0.01 0.08 -0.00
10 h2s2 h2s2_cis -1 1 8.03 -0.14 -0.20 -0.16
11 n2h4_st1 n2h4_ecl1 -1 1 1.62 -0.01 0.02 0.00
12 n2h4_st1 n2h4_ecl2 -1 1 8.41 0.23 0.30 0.22
13 nh2oh_st1 nh2oh_ecl -1 1 6.91 -0.01 0.03 -0.02
14 nh2oh_st2 nh2oh_ecl -1 1 2.68 0.05 0.07 0.06
15 acetamide_RC acetamide_TS1 -1 1 17.24 1.30 1.17 1.23
16 acetamide_RC acetamide_TS2 -1 1 14.52 1.24 1.14 1.26
17 biphenyl biphenyl_TS -1 1 2.10 -0.19 0.10 -0.17
18 bifuran_anti bifuran_TS -1 1 3.89 1.05 1.30 1.19
19 bifuran_syn bifuran_TS -1 1 2.09 1.14 1.24 1.31
20 bithiophene_anti bithiophene_TS -1 1 1.78 0.20 0.47 0.42
21 bithiophene_syn bithiophene_TS -1 1 1.39 0.17 -0.03 0.43
22 butadiene_strans butadiene_TS -1 1 6.30 0.86 0.87 0.85
23 butadiene_scis butadiene_TS -1 1 3.35 0.18 0.35 0.41
24 ethylthiourea_180 ethylthiourea_TS1 -1 1 10.36 0.82 0.59 0.77
25 ethylthiourea_0 ethylthiourea_TS1 -1 1 10.24 1.13 0.86 0.96
26 ethylthiourea_180 ethylthiourea_TS2 -1 1 17.20 0.36 0.12 0.45
27 ethylthiourea_0 ethylthiourea_TS2 -1 1 17.08 0.68 0.39 0.64
MD 0.30 0.34 0.36
MAD 0.40 0.37 0.41
RMSD 0.59 0.56 0.60