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BHROT27 results

Density functional: VV10

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. VV10
1 ethane_st ethane_ecl -1 1 2.73 -0.29
2 tmethane_60 tmethane_0 -1 1 7.01 -0.27
3 tmethane_60 tmethane_120 -1 1 3.46 0.00
4 tmethane_180 tmethane_120 -1 1 3.72 -0.16
5 methanol_st methanol_ecl -1 1 1.01 -0.03
6 methylamine_st methylamine_ecl -1 1 2.28 0.25
7 h2o2 h2o2_trans -1 1 1.01 -0.08
8 h2o2 h2o2_cis -1 1 7.17 -0.27
9 h2s2 h2s2_trans -1 1 5.79 0.03
10 h2s2 h2s2_cis -1 1 8.03 -0.06
11 n2h4_st1 n2h4_ecl1 -1 1 1.62 0.05
12 n2h4_st1 n2h4_ecl2 -1 1 8.41 -0.22
13 nh2oh_st1 nh2oh_ecl -1 1 6.91 -0.17
14 nh2oh_st2 nh2oh_ecl -1 1 2.68 -0.08
15 acetamide_RC acetamide_TS1 -1 1 17.24 1.43
16 acetamide_RC acetamide_TS2 -1 1 14.52 1.52
17 biphenyl biphenyl_TS -1 1 2.10 -0.49
18 bifuran_anti bifuran_TS -1 1 3.89 0.96
19 bifuran_syn bifuran_TS -1 1 2.09 1.16
20 bithiophene_anti bithiophene_TS -1 1 1.78 0.59
21 bithiophene_syn bithiophene_TS -1 1 1.39 0.75
22 butadiene_strans butadiene_TS -1 1 6.30 1.24
23 butadiene_scis butadiene_TS -1 1 3.35 0.72
24 ethylthiourea_180 ethylthiourea_TS1 -1 1 10.36 0.29
25 ethylthiourea_0 ethylthiourea_TS1 -1 1 10.24 0.38
26 ethylthiourea_180 ethylthiourea_TS2 -1 1 17.20 -0.05
27 ethylthiourea_0 ethylthiourea_TS2 -1 1 17.08 0.04
MD 0.27
MAD 0.43
RMSD 0.62