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BHROT27 results

Density functional: PWPB95

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 -0.04 0.00 -0.04
2 tmethane_60 tmethane_0 -1 1 7.01 -0.27 -0.14 -0.24
3 tmethane_60 tmethane_120 -1 1 3.46 -0.20 -0.04 -0.14
4 tmethane_180 tmethane_120 -1 1 3.72 -0.15 -0.05 -0.14
5 methanol_st methanol_ecl -1 1 1.01 -0.05 -0.04 -0.05
6 methylamine_st methylamine_ecl -1 1 2.28 0.05 0.08 0.05
7 h2o2 h2o2_trans -1 1 1.01 0.01 0.02 0.01
8 h2o2 h2o2_cis -1 1 7.17 0.12 0.14 0.12
9 h2s2 h2s2_trans -1 1 5.79 0.19 0.22 0.19
10 h2s2 h2s2_cis -1 1 8.03 0.14 0.11 0.14
11 n2h4_st1 n2h4_ecl1 -1 1 1.62 0.07 0.08 0.07
12 n2h4_st1 n2h4_ecl2 -1 1 8.41 0.31 0.33 0.31
13 nh2oh_st1 nh2oh_ecl -1 1 6.91 0.07 0.08 0.06
14 nh2oh_st2 nh2oh_ecl -1 1 2.68 0.11 0.12 0.11
15 acetamide_RC acetamide_TS1 -1 1 17.24 0.81 0.77 0.80
16 acetamide_RC acetamide_TS2 -1 1 14.52 0.77 0.73 0.77
17 biphenyl biphenyl_TS -1 1 2.10 0.01 0.12 0.03
18 bifuran_anti bifuran_TS -1 1 3.89 0.55 0.66 0.57
19 bifuran_syn bifuran_TS -1 1 2.09 0.72 0.76 0.74
20 bithiophene_anti bithiophene_TS -1 1 1.78 0.26 0.40 0.26
21 bithiophene_syn bithiophene_TS -1 1 1.39 0.27 0.21 0.32
22 butadiene_strans butadiene_TS -1 1 6.30 0.44 0.47 0.42
23 butadiene_scis butadiene_TS -1 1 3.35 0.14 0.23 0.18
24 ethylthiourea_180 ethylthiourea_TS1 -1 1 10.36 0.77 0.70 0.76
25 ethylthiourea_0 ethylthiourea_TS1 -1 1 10.24 0.81 0.70 0.72
26 ethylthiourea_180 ethylthiourea_TS2 -1 1 17.20 0.65 0.59 0.68
27 ethylthiourea_0 ethylthiourea_TS2 -1 1 17.08 0.68 0.59 0.65
MD 0.27 0.29 0.27
MAD 0.32 0.31 0.32
RMSD 0.42 0.41 0.42