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G21IP results

Density functional: BMK

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 -1.86 -1.86 -1.86
2 li+ li 1 -1 123.3 -1.28 -1.28 -1.28
3 be+ be 1 -1 214.9 -11.58 -11.58 -11.58
4 b+ b 1 -1 190.4 5.02 5.02 5.02
5 c+ c 1 -1 259.6 1.77 1.77 1.77
6 n+ n 1 -1 335.3 -0.08 -0.08 -0.08
7 o+ o 1 -1 313.8 8.68 8.68 8.68
8 f+ f 1 -1 401.7 3.69 3.69 3.69
9 na+ na 1 -1 118.5 -2.29 -2.29 -2.29
10 mg+ mg 1 -1 176.3 -3.76 -3.76 -3.76
11 al+ al 1 -1 138 -3.73 -3.73 -3.73
12 si+ si 1 -1 188 -3.80 -3.80 -3.80
13 p+ p 1 -1 241.9 -3.19 -3.19 -3.19
14 s+ s 1 -1 239 2.89 2.89 2.89
15 cl+ cl 1 -1 299.1 2.15 2.15 2.15
16 IP_59 8 1 -1 296.339 -3.31 -3.38 -3.31
17 IP_60 11 1 -1 235.69 -2.11 -2.14 -2.11
18 IP_61 12 1 -1 300.917 2.57 2.57 2.57
19 IP_62 13 1 -1 292.648 -2.50 -2.51 -2.50
20 IP_63 14 1 -1 371.311 -2.19 -2.20 -2.19
21 IP_64 18 1 -1 255.387 -1.07 -0.92 -1.26
22 IP_65 IP_n65 1 -1 234.107 -1.23 -1.23 -1.23
23 IP_66 19 1 -1 226.367 0.27 0.27 0.27
24 IP_67 20 1 -1 227.822 0.01 -0.16 0.01
25 IP_68 137 1 -1 239.300 1.08 1.08 1.08
26 IP_70 22 1 -1 294.459 0.01 0.01 0.01
27 IP_71 25 1 -1 264.585 -5.69 -5.73 -5.69
28 IP_72 26 1 -1 243.709 -6.53 -6.56 -6.52
29 IP_73 30 1 -1 322.986 4.75 4.75 4.75
30 IP_74 34 1 -1 359.365 11.96 11.96 11.96
31 IP_75 37 1 -1 277.727 8.44 8.44 8.44
32 IP_76 43 1 -1 242.854 4.78 4.78 4.78
33 IP_77 44 1 -1 215.737 5.92 5.92 5.91
34 IP_78 45 1 -1 265.083 0.08 0.09 0.08
35 IP_79 51 1 -1 291.699 0.36 0.36 0.36
36 IP_80 48 1 -1 261.153 2.22 2.22 2.22
MD 0.29 0.28 0.29
MAD 3.41 3.42 3.42
RMSD 4.53 4.53 4.53