back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to BHROT27 main page   back to TPSS1KCIS main page

BHROT27 results

Density functional: TPSS1KCIS

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 -0.11 0.02 -0.10
2 tmethane_60 tmethane_0 -1 1 7.01 -0.45 -0.09 -0.36
3 tmethane_60 tmethane_120 -1 1 3.46 -0.44 0.04 -0.15
4 tmethane_180 tmethane_120 -1 1 3.72 -0.45 -0.12 -0.29
5 methanol_st methanol_ecl -1 1 1.01 0.02 0.05 0.02
6 methylamine_st methylamine_ecl -1 1 2.28 0.21 0.30 0.21
7 h2o2 h2o2_trans -1 1 1.01 -0.01 0.00 -0.01
8 h2o2 h2o2_cis -1 1 7.17 0.00 0.04 -0.00
9 h2s2 h2s2_trans -1 1 5.79 0.34 0.44 0.36
10 h2s2 h2s2_cis -1 1 8.03 0.41 0.32 0.44
11 n2h4_st1 n2h4_ecl1 -1 1 1.62 0.12 0.16 0.12
12 n2h4_st1 n2h4_ecl2 -1 1 8.41 0.10 0.18 0.10
13 nh2oh_st1 nh2oh_ecl -1 1 6.91 -0.00 0.04 -0.01
14 nh2oh_st2 nh2oh_ecl -1 1 2.68 0.08 0.11 0.09
15 acetamide_RC acetamide_TS1 -1 1 17.24 1.40 1.27 1.35
16 acetamide_RC acetamide_TS2 -1 1 14.52 1.40 1.29 1.42
17 biphenyl biphenyl_TS -1 1 2.10 -0.34 -0.03 -0.33
18 bifuran_anti bifuran_TS -1 1 3.89 1.11 1.44 1.25
19 bifuran_syn bifuran_TS -1 1 2.09 1.30 1.46 1.47
20 bithiophene_anti bithiophene_TS -1 1 1.78 0.42 0.86 0.74
21 bithiophene_syn bithiophene_TS -1 1 1.39 0.43 0.23 1.05
22 butadiene_strans butadiene_TS -1 1 6.30 1.02 1.12 1.00
23 butadiene_scis butadiene_TS -1 1 3.35 0.36 0.61 0.58
24 ethylthiourea_180 ethylthiourea_TS1 -1 1 10.36 0.77 0.57 0.79
25 ethylthiourea_0 ethylthiourea_TS1 -1 1 10.24 0.98 0.65 0.64
26 ethylthiourea_180 ethylthiourea_TS2 -1 1 17.20 0.61 0.45 0.97
27 ethylthiourea_0 ethylthiourea_TS2 -1 1 17.08 0.82 0.53 0.82
MD 0.37 0.44 0.45
MAD 0.51 0.46 0.54
RMSD 0.67 0.66 0.72