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G21IP results

Density functional: XLYP

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 -1.27 -1.27 -1.27
2 li+ li 1 -1 123.3 5.30 5.30 5.30
3 be+ be 1 -1 214.9 -6.27 -6.27 -6.27
4 b+ b 1 -1 190.4 9.60 9.60 9.60
5 c+ c 1 -1 259.6 4.06 4.06 4.06
6 n+ n 1 -1 335.3 -0.59 -0.59 -0.59
7 o+ o 1 -1 313.8 14.09 14.09 14.09
8 f+ f 1 -1 401.7 7.56 7.56 7.56
9 na+ na 1 -1 118.5 6.31 6.31 6.31
10 mg+ mg 1 -1 176.3 1.29 1.29 1.29
11 al+ al 1 -1 138 -1.87 -1.87 -1.87
12 si+ si 1 -1 188 -4.34 -4.34 -4.34
13 p+ p 1 -1 241.9 -6.71 -6.71 -6.71
14 s+ s 1 -1 239 2.09 2.09 2.09
15 cl+ cl 1 -1 299.1 -0.81 -0.81 -0.81
16 IP_59 8 1 -1 296.339 -8.26 -8.37 -8.25
17 IP_60 11 1 -1 235.69 -0.90 -0.96 -0.90
18 IP_61 12 1 -1 300.917 6.45 6.45 6.45
19 IP_62 13 1 -1 292.648 -1.70 -1.71 -1.70
20 IP_63 14 1 -1 371.311 -0.19 -0.19 -0.19
21 IP_64 18 1 -1 255.387 -7.10 -6.87 -7.68
22 IP_65 IP_n65 1 -1 234.107 -3.75 -3.75 -3.75
23 IP_66 19 1 -1 226.367 -1.27 -1.27 -1.26
24 IP_67 20 1 -1 227.822 -3.19 -3.39 -3.16
25 IP_68 137 1 -1 239.300 -0.62 -0.62 -0.62
26 IP_70 22 1 -1 294.459 -4.06 -4.06 -4.06
27 IP_71 25 1 -1 264.585 -6.91 -6.96 -6.89
28 IP_72 26 1 -1 243.709 -7.22 -7.27 -7.19
29 IP_73 30 1 -1 322.986 -1.58 -1.58 -1.58
30 IP_74 34 1 -1 359.365 -5.11 -5.11 -5.11
31 IP_75 37 1 -1 277.727 5.72 5.72 5.72
32 IP_76 43 1 -1 242.854 -4.95 -4.95 -4.95
33 IP_77 44 1 -1 215.737 -1.66 -1.66 -1.71
34 IP_78 45 1 -1 265.083 -9.88 -9.87 -9.94
35 IP_79 51 1 -1 291.699 -7.44 -7.44 -7.44
36 IP_80 48 1 -1 261.153 -2.28 -2.28 -2.29
MD -1.04 -1.05 -1.06
MAD 4.51 4.52 4.53
RMSD 5.53 5.53 5.55