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G21IP results

Density functional: OPBE

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 1.59 1.59 1.59
2 li+ li 1 -1 123.3 5.68 5.68 5.68
3 be+ be 1 -1 214.9 -8.17 -8.17 -8.17
4 b+ b 1 -1 190.4 6.71 6.71 6.71
5 c+ c 1 -1 259.6 6.05 6.05 6.05
6 n+ n 1 -1 335.3 6.80 6.80 6.80
7 o+ o 1 -1 313.8 -1.39 -1.39 -1.39
8 f+ f 1 -1 401.7 -1.61 -1.61 -1.61
9 na+ na 1 -1 118.5 0.86 0.86 0.86
10 mg+ mg 1 -1 176.3 -5.50 -5.50 -5.50
11 al+ al 1 -1 138 3.91 3.91 3.91
12 si+ si 1 -1 188 3.00 3.00 3.00
13 p+ p 1 -1 241.9 3.22 3.22 3.22
14 s+ s 1 -1 239 -1.76 -1.76 -1.76
15 cl+ cl 1 -1 299.1 -1.73 -1.73 -1.73
16 IP_59 8 1 -1 296.339 -9.95 -10.09 -9.89
17 IP_60 11 1 -1 235.69 -2.23 -2.44 -2.19
18 IP_61 12 1 -1 300.917 -1.80 -1.80 -1.80
19 IP_62 13 1 -1 292.648 -3.16 -3.20 -3.15
20 IP_63 14 1 -1 371.311 -1.57 -1.58 -1.57
21 IP_64 18 1 -1 255.387 -10.11 -9.70 -10.93
22 IP_65 IP_n65 1 -1 234.107 4.60 4.60 4.60
23 IP_66 19 1 -1 226.367 4.89 4.88 4.89
24 IP_67 20 1 -1 227.822 -4.96 -4.98 -4.76
25 IP_68 137 1 -1 239.300 -2.28 -2.28 -2.28
26 IP_70 22 1 -1 294.459 -1.97 -1.97 -1.97
27 IP_71 25 1 -1 264.585 -6.65 -6.72 -6.59
28 IP_72 26 1 -1 243.709 -6.67 -6.82 -6.55
29 IP_73 30 1 -1 322.986 -7.74 -7.73 -7.74
30 IP_74 34 1 -1 359.365 -7.74 -7.74 -7.74
31 IP_75 37 1 -1 277.727 2.50 2.51 2.50
32 IP_76 43 1 -1 242.854 -0.63 -0.63 -0.63
33 IP_77 44 1 -1 215.737 2.33 2.35 2.32
34 IP_78 45 1 -1 265.083 -9.38 -9.34 -9.40
35 IP_79 51 1 -1 291.699 -9.01 -9.00 -9.02
36 IP_80 48 1 -1 261.153 -4.29 -4.29 -4.29
MD -1.61 -1.62 -1.63
MAD 4.51 4.52 4.52
RMSD 5.31 5.30 5.34