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BHROT27 results

Density functional: PW91

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(BJ)
1 ethane_st ethane_ecl -1 1 2.73 -0.24 -0.23
2 tmethane_60 tmethane_0 -1 1 7.01 -0.31 -0.26
3 tmethane_60 tmethane_120 -1 1 3.46 -0.33 -0.23
4 tmethane_180 tmethane_120 -1 1 3.72 -0.32 -0.30
5 methanol_st methanol_ecl -1 1 1.01 0.03 0.03
6 methylamine_st methylamine_ecl -1 1 2.28 0.36 0.36
7 h2o2 h2o2_trans -1 1 1.01 0.00 0.00
8 h2o2 h2o2_cis -1 1 7.17 -0.07 -0.07
9 h2s2 h2s2_trans -1 1 5.79 0.18 0.18
10 h2s2 h2s2_cis -1 1 8.03 0.19 0.18
11 n2h4_st1 n2h4_ecl1 -1 1 1.62 0.13 0.13
12 n2h4_st1 n2h4_ecl2 -1 1 8.41 -0.01 -0.01
13 nh2oh_st1 nh2oh_ecl -1 1 6.91 -0.05 -0.05
14 nh2oh_st2 nh2oh_ecl -1 1 2.68 0.10 0.10
15 acetamide_RC acetamide_TS1 -1 1 17.24 1.63 1.60
16 acetamide_RC acetamide_TS2 -1 1 14.52 1.71 1.72
17 biphenyl biphenyl_TS -1 1 2.10 -0.45 -0.41
18 bifuran_anti bifuran_TS -1 1 3.89 0.93 0.96
19 bifuran_syn bifuran_TS -1 1 2.09 1.19 1.23
20 bithiophene_anti bithiophene_TS -1 1 1.78 0.51 0.53
21 bithiophene_syn bithiophene_TS -1 1 1.39 0.62 0.63
22 butadiene_strans butadiene_TS -1 1 6.30 1.22 1.19
23 butadiene_scis butadiene_TS -1 1 3.35 0.52 0.57
24 ethylthiourea_180 ethylthiourea_TS1 -1 1 10.36 0.60 0.55
25 ethylthiourea_0 ethylthiourea_TS1 -1 1 10.24 0.83 0.80
26 ethylthiourea_180 ethylthiourea_TS2 -1 1 17.20 0.25 0.20
27 ethylthiourea_0 ethylthiourea_TS2 -1 1 17.08 0.48 0.45
MD 0.36 0.36
MAD 0.49 0.48
RMSD 0.68 0.67