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BHPERI results

Density functional: MPW1KCIS

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 Cyclobutene TS1 -1 1 35.3 -0.93 -0.90 -1.50
2 cis-1,3,5-Hexatriene TS2 -1 1 30.8 -2.48 -3.03 -5.04
3 ortho-xylylene TS3 -1 1 28.1 -2.76 -2.47 -3.13
4 1,3-Pentadiene TS4 -1 1 39.7 -4.98 -5.19 -6.54
5 1,3-Cyclopentadiene TS5 -1 1 28.3 -4.70 -4.42 -4.28
6 1,5-Hexadiene TS6 -1 1 35.8 -2.65 -4.47 -5.68
7 1,3-Butadiene Ethylene TS7 -1 -1 1 22.3 -0.13 -5.44 -7.72
8 1,3-Cyclopentadiene Ethylene TS8 -1 -1 1 18.0 2.14 -3.57 -6.02
9 1,3-Cyclopentadiene TS11 -2 1 14.5 5.20 -2.97 -5.13
10 Cis-triscyclopropacyclohexane TS9 -1 1 26.4 -1.71 -1.94 -1.15
11 13r_1 13_c2h4 13ts_1a -1 -1 1 27.6 -0.08 -2.83 -4.11
12 13r_2 13_c2h4 13ts_2a -1 -1 1 20.0 0.60 -2.27 -4.00
13 13r_3 13_c2h4 13ts_3a -1 -1 1 13.8 2.27 -1.23 -2.73
14 13r_4 13_c2h4 13ts_4a -1 -1 1 11.8 1.90 -1.36 -2.53
15 13r_5 13_c2h4 13ts_5a -1 -1 1 6.5 2.11 -1.20 -2.64
16 13r_6 13_c2h4 13ts_6a -1 -1 1 4.7 2.69 -0.96 -2.38
17 13r_7 13_c2h4 13ts_7a -1 -1 1 13.1 1.16 -2.91 -3.86
18 13r_8 13_c2h4 13ts_8a -1 -1 1 5.9 1.84 -2.59 -3.78
19 13r_9 13_c2h4 13ts_9a -1 -1 1 0.5 2.38 -2.03 -3.08
20 02r 00r 02ts -1 -1 1 18.1 1.98 -3.69 -6.20
21 03r 00r 03ts -1 -1 1 16.6 1.43 -4.20 -9.14
22 04r 00r 04ts -1 -1 1 22.9 2.15 -2.72 -4.69
23 05r 00r 06ts -1 -1 1 27.8 3.30 -1.97 -4.06
24 07r 00r 07ts -1 -1 1 21.3 3.20 -2.20 -6.93
25 07r 00r 08ts -1 -1 1 21.6 2.95 -3.04 -6.67
26 09r 00r 09ts -1 -1 1 31.3 3.66 -2.10 -5.67
MD 0.79 -2.76 -4.56
MAD 2.36 2.76 4.56
RMSD 2.69 3.02 4.95