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BHROT27 results

Density functional: APFD

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. APFD
1 ethane_st ethane_ecl -1 1 2.73 -0.06
2 tmethane_60 tmethane_0 -1 1 7.01 0.42
3 tmethane_60 tmethane_120 -1 1 3.46 0.08
4 tmethane_180 tmethane_120 -1 1 3.72 -0.07
5 methanol_st methanol_ecl -1 1 1.01 0.04
6 methylamine_st methylamine_ecl -1 1 2.28 0.30
7 h2o2 h2o2_trans -1 1 1.01 0.09
8 h2o2 h2o2_cis -1 1 7.17 0.20
9 h2s2 h2s2_trans -1 1 5.79 0.43
10 h2s2 h2s2_cis -1 1 8.03 0.39
11 n2h4_st1 n2h4_ecl1 -1 1 1.62 0.15
12 n2h4_st1 n2h4_ecl2 -1 1 8.41 0.63
13 nh2oh_st1 nh2oh_ecl -1 1 6.91 0.20
14 nh2oh_st2 nh2oh_ecl -1 1 2.68 0.27
15 acetamide_RC acetamide_TS1 -1 1 17.24 1.25
16 acetamide_RC acetamide_TS2 -1 1 14.52 1.30
17 biphenyl biphenyl_TS -1 1 2.10 0.13
18 bifuran_anti bifuran_TS -1 1 3.89 1.30
19 bifuran_syn bifuran_TS -1 1 2.09 1.56
20 bithiophene_anti bithiophene_TS -1 1 1.78 0.43
21 bithiophene_syn bithiophene_TS -1 1 1.39 0.44
22 butadiene_strans butadiene_TS -1 1 6.30 0.82
23 butadiene_scis butadiene_TS -1 1 3.35 0.31
24 ethylthiourea_180 ethylthiourea_TS1 -1 1 10.36 0.85
25 ethylthiourea_0 ethylthiourea_TS1 -1 1 10.24 1.15
26 ethylthiourea_180 ethylthiourea_TS2 -1 1 17.20 0.74
27 ethylthiourea_0 ethylthiourea_TS2 -1 1 17.08 1.04
MD 0.53
MAD 0.54
RMSD 0.71