back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to G21IP main page   back to BHLYP main page

G21IP results

Density functional: BHLYP

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 h -1 314.9 -1.92 -1.92 -1.92
2 li+ li 1 -1 123.3 3.88 3.88 3.88
3 be+ be 1 -1 214.9 -8.23 -8.23 -8.23
4 b+ b 1 -1 190.4 7.35 7.35 7.35
5 c+ c 1 -1 259.6 2.14 2.14 2.14
6 n+ n 1 -1 335.3 -2.43 -2.43 -2.43
7 o+ o 1 -1 313.8 3.03 3.03 3.03
8 f+ f 1 -1 401.7 -2.71 -2.71 -2.71
9 na+ na 1 -1 118.5 3.15 3.15 3.15
10 mg+ mg 1 -1 176.3 -2.20 -2.20 -2.20
11 al+ al 1 -1 138 -1.76 -1.76 -1.76
12 si+ si 1 -1 188 -3.97 -3.97 -3.97
13 p+ p 1 -1 241.9 -5.47 -5.47 -5.47
14 s+ s 1 -1 239 -0.10 -0.10 -0.10
15 cl+ cl 1 -1 299.1 -2.24 -2.24 -2.24
16 IP_59 8 1 -1 296.339 -4.03 -4.08 -4.03
17 IP_60 11 1 -1 235.69 -7.33 -7.35 -7.33
18 IP_61 12 1 -1 300.917 -3.12 -3.12 -3.12
19 IP_62 13 1 -1 292.648 -8.68 -8.68 -8.68
20 IP_63 14 1 -1 371.311 -8.61 -8.61 -8.61
21 IP_64 18 1 -1 255.387 -2.73 -2.63 -2.95
22 IP_65 IP_n65 1 -1 234.107 -2.49 -2.49 -2.49
23 IP_66 19 1 -1 226.367 -0.25 -0.26 -0.25
24 IP_67 20 1 -1 227.822 -6.18 -6.29 -6.17
25 IP_68 137 1 -1 239.300 -2.36 -2.36 -2.36
26 IP_70 22 1 -1 294.459 -4.89 -4.89 -4.89
27 IP_71 25 1 -1 264.585 -10.77 -10.80 -10.77
28 IP_72 26 1 -1 243.709 -11.04 -11.07 -11.03
29 IP_73 30 1 -1 322.986 2.79 2.79 2.79
30 IP_74 34 1 -1 359.365 11.35 11.35 11.35
31 IP_75 37 1 -1 277.727 11.35 11.35 11.35
32 IP_76 43 1 -1 242.854 4.36 4.36 4.36
33 IP_77 44 1 -1 215.737 4.58 4.58 4.57
34 IP_78 45 1 -1 265.083 -2.18 -2.18 -2.19
35 IP_79 51 1 -1 291.699 -2.44 -2.44 -2.44
36 IP_80 48 1 -1 261.153 -0.94 -0.94 -0.95
MD -1.53 -1.53 -1.54
MAD 4.53 4.53 4.53
RMSD 5.53 5.54 5.53