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BHROT27 results

Density functional: ωB97X-V

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. ωB97X-V
1 ethane_st ethane_ecl -1 1 2.73 -0.18
2 tmethane_60 tmethane_0 -1 1 7.01 -0.02
3 tmethane_60 tmethane_120 -1 1 3.46 0.01
4 tmethane_180 tmethane_120 -1 1 3.72 -0.09
5 methanol_st methanol_ecl -1 1 1.01 -0.07
6 methylamine_st methylamine_ecl -1 1 2.28 -0.08
7 h2o2 h2o2_trans -1 1 1.01 0.11
8 h2o2 h2o2_cis -1 1 7.17 0.09
9 h2s2 h2s2_trans -1 1 5.79 0.36
10 h2s2 h2s2_cis -1 1 8.03 0.28
11 n2h4_st1 n2h4_ecl1 -1 1 1.62 -0.01
12 n2h4_st1 n2h4_ecl2 -1 1 8.41 0.41
13 nh2oh_st1 nh2oh_ecl -1 1 6.91 0.13
14 nh2oh_st2 nh2oh_ecl -1 1 2.68 0.19
15 acetamide_RC acetamide_TS1 -1 1 17.24 0.56
16 acetamide_RC acetamide_TS2 -1 1 14.52 0.40
17 biphenyl biphenyl_TS -1 1 2.10 0.38
18 bifuran_anti bifuran_TS -1 1 3.89 -0.08
19 bifuran_syn bifuran_TS -1 1 2.09 0.01
20 bithiophene_anti bithiophene_TS -1 1 1.78 -0.29
21 bithiophene_syn bithiophene_TS -1 1 1.39 -0.31
22 butadiene_strans butadiene_TS -1 1 6.30 -0.55
23 butadiene_scis butadiene_TS -1 1 3.35 -0.28
24 ethylthiourea_180 ethylthiourea_TS1 -1 1 10.36 0.82
25 ethylthiourea_0 ethylthiourea_TS1 -1 1 10.24 0.97
26 ethylthiourea_180 ethylthiourea_TS2 -1 1 17.20 0.76
27 ethylthiourea_0 ethylthiourea_TS2 -1 1 17.08 0.92
MD 0.16
MAD 0.31
RMSD 0.42