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BHROT27 results

Density functional: XLYP

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 -0.33 -0.20 -0.31
2 tmethane_60 tmethane_0 -1 1 7.01 -0.31 0.12 -0.18
3 tmethane_60 tmethane_120 -1 1 3.46 -0.31 0.26 0.11
4 tmethane_180 tmethane_120 -1 1 3.72 -0.39 -0.02 -0.10
5 methanol_st methanol_ecl -1 1 1.01 -0.04 0.01 -0.04
6 methylamine_st methylamine_ecl -1 1 2.28 0.17 0.27 0.18
7 h2o2 h2o2_trans -1 1 1.01 -0.14 -0.11 -0.14
8 h2o2 h2o2_cis -1 1 7.17 -0.33 -0.28 -0.34
9 h2s2 h2s2_trans -1 1 5.79 -0.26 -0.15 -0.25
10 h2s2 h2s2_cis -1 1 8.03 -0.49 -0.63 -0.45
11 n2h4_st1 n2h4_ecl1 -1 1 1.62 -0.03 0.03 -0.02
12 n2h4_st1 n2h4_ecl2 -1 1 8.41 -0.49 -0.41 -0.50
13 nh2oh_st1 nh2oh_ecl -1 1 6.91 -0.27 -0.23 -0.28
14 nh2oh_st2 nh2oh_ecl -1 1 2.68 -0.21 -0.14 -0.20
15 acetamide_RC acetamide_TS1 -1 1 17.24 1.14 0.97 1.07
16 acetamide_RC acetamide_TS2 -1 1 14.52 1.19 1.14 1.24
17 biphenyl biphenyl_TS -1 1 2.10 -0.36 -0.03 -0.40
18 bifuran_anti bifuran_TS -1 1 3.89 0.71 1.07 0.98
19 bifuran_syn bifuran_TS -1 1 2.09 0.80 1.03 1.09
20 bithiophene_anti bithiophene_TS -1 1 1.78 0.08 0.55 0.68
21 bithiophene_syn bithiophene_TS -1 1 1.39 0.19 0.14 1.18
22 butadiene_strans butadiene_TS -1 1 6.30 1.14 1.30 1.17
23 butadiene_scis butadiene_TS -1 1 3.35 0.33 0.68 0.72
24 ethylthiourea_180 ethylthiourea_TS1 -1 1 10.36 0.05 -0.13 0.15
25 ethylthiourea_0 ethylthiourea_TS1 -1 1 10.24 0.25 0.10 -0.10
26 ethylthiourea_180 ethylthiourea_TS2 -1 1 17.20 -0.61 -0.90 -0.05
27 ethylthiourea_0 ethylthiourea_TS2 -1 1 17.08 -0.40 -0.66 -0.30
MD 0.04 0.14 0.18
MAD 0.41 0.43 0.45
RMSD 0.52 0.58 0.60