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G21IP results

Density functional: X3LYP

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 -2.69 -2.69 -2.69
2 li+ li 1 -1 123.3 4.58 4.58 4.58
3 be+ be 1 -1 214.9 -6.90 -6.90 -6.90
4 b+ b 1 -1 190.4 8.73 8.73 8.73
5 c+ c 1 -1 259.6 4.05 4.05 4.05
6 n+ n 1 -1 335.3 0.04 0.04 0.04
7 o+ o 1 -1 313.8 8.88 8.88 8.88
8 f+ f 1 -1 401.7 3.73 3.73 3.73
9 na+ na 1 -1 118.5 4.91 4.91 4.91
10 mg+ mg 1 -1 176.3 0.00 0.00 0.00
11 al+ al 1 -1 138 -1.32 -1.32 -1.32
12 si+ si 1 -1 188 -3.30 -3.30 -3.30
13 p+ p 1 -1 241.9 -4.95 -4.95 -4.95
14 s+ s 1 -1 239 1.57 1.57 1.57
15 cl+ cl 1 -1 299.1 -0.58 -0.58 -0.58
16 IP_59 8 1 -1 296.339 -6.09 -6.15 -6.09
17 IP_60 11 1 -1 235.69 -2.79 -2.81 -2.79
18 IP_61 12 1 -1 300.917 2.83 2.83 2.83
19 IP_62 13 1 -1 292.648 -3.63 -3.63 -3.63
20 IP_63 14 1 -1 371.311 -2.61 -2.61 -2.61
21 IP_64 18 1 -1 255.387 -4.60 -4.51 -4.86
22 IP_65 IP_n65 1 -1 234.107 -2.21 -2.21 -2.21
23 IP_66 19 1 -1 226.367 -0.05 -0.06 -0.05
24 IP_67 20 1 -1 227.822 -3.72 -3.87 -3.71
25 IP_68 137 1 -1 239.300 -0.60 -0.60 -0.60
26 IP_70 22 1 -1 294.459 -3.32 -3.32 -3.32
27 IP_71 25 1 -1 264.585 -7.29 -7.31 -7.28
28 IP_72 26 1 -1 243.709 -7.53 -7.56 -7.52
29 IP_73 30 1 -1 322.986 1.15 1.15 1.15
30 IP_74 34 1 -1 359.365 3.20 3.20 3.20
31 IP_75 37 1 -1 277.727 8.38 8.38 8.38
32 IP_76 43 1 -1 242.854 -5.18 -5.18 -5.18
33 IP_77 44 1 -1 215.737 1.73 1.73 1.72
34 IP_78 45 1 -1 265.083 -5.74 -5.73 -5.75
35 IP_79 51 1 -1 291.699 -4.25 -4.25 -4.25
36 IP_80 48 1 -1 261.153 -0.88 -0.88 -0.88
MD -0.73 -0.74 -0.74
MAD 3.72 3.73 3.73
RMSD 4.48 4.49 4.49