back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to G21IP main page   back to TPSS0 main page

G21IP results

Density functional: TPSS0

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 -1.09 -1.09 -1.09
2 li+ li 1 -1 123.3 3.20 3.20 3.20
3 be+ be 1 -1 214.9 -6.34 -6.34 -6.34
4 b+ b 1 -1 190.4 10.96 10.96 10.96
5 c+ c 1 -1 259.6 4.65 4.65 4.65
6 n+ n 1 -1 335.3 2.74 2.74 2.74
7 o+ o 1 -1 313.8 4.73 4.73 4.73
8 f+ f 1 -1 401.7 -3.44 -3.44 -3.44
9 na+ na 1 -1 118.5 0.16 0.16 0.16
10 mg+ mg 1 -1 176.3 -2.92 -2.92 -2.92
11 al+ al 1 -1 138 4.07 4.07 4.07
12 si+ si 1 -1 188 1.84 1.84 1.84
13 p+ p 1 -1 241.9 1.14 1.14 1.14
14 s+ s 1 -1 239 1.24 1.24 1.24
15 cl+ cl 1 -1 299.1 -0.81 -0.81 -0.81
16 IP_59 8 1 -1 296.339 -4.92 -4.96 -4.91
17 IP_60 11 1 -1 235.69 -6.66 -6.68 -6.66
18 IP_61 12 1 -1 300.917 -4.14 -4.14 -4.14
19 IP_62 13 1 -1 292.648 -8.11 -8.11 -8.11
20 IP_63 14 1 -1 371.311 -7.53 -7.53 -7.53
21 IP_64 18 1 -1 255.387 -2.43 -2.35 -2.63
22 IP_65 IP_n65 1 -1 234.107 3.20 3.20 3.20
23 IP_66 19 1 -1 226.367 4.57 4.57 4.57
24 IP_67 20 1 -1 227.822 -4.51 -4.62 -4.50
25 IP_68 137 1 -1 239.300 -1.21 -1.21 -1.21
26 IP_70 22 1 -1 294.459 -2.76 -2.76 -2.76
27 IP_71 25 1 -1 264.585 -8.79 -8.81 -8.78
28 IP_72 26 1 -1 243.709 -8.78 -8.80 -8.77
29 IP_73 30 1 -1 322.986 -0.69 -0.69 -0.69
30 IP_74 34 1 -1 359.365 3.45 3.45 3.45
31 IP_75 37 1 -1 277.727 7.72 7.72 7.72
32 IP_76 43 1 -1 242.854 -2.68 -2.68 -2.68
33 IP_77 44 1 -1 215.737 5.58 5.58 5.57
34 IP_78 45 1 -1 265.083 -3.69 -3.68 -3.69
35 IP_79 51 1 -1 291.699 -3.77 -3.77 -3.77
36 IP_80 48 1 -1 261.153 -1.69 -1.69 -1.69
MD -0.77 -0.77 -0.77
MAD 4.06 4.06 4.07
RMSD 4.82 4.83 4.82