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G21IP results

Density functional: B1LYP

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 -2.23 -2.23 -2.23
2 li+ li 1 -1 123.3 4.03 4.03 4.03
3 be+ be 1 -1 214.9 -8.06 -8.06 -8.06
4 b+ b 1 -1 190.4 7.88 7.88 7.88
5 c+ c 1 -1 259.6 2.64 2.64 2.64
6 n+ n 1 -1 335.3 -1.85 -1.85 -1.85
7 o+ o 1 -1 313.8 7.50 7.50 7.50
8 f+ f 1 -1 401.7 1.63 1.63 1.63
9 na+ na 1 -1 118.5 4.05 4.05 4.05
10 mg+ mg 1 -1 176.3 -1.32 -1.32 -1.32
11 al+ al 1 -1 138 -2.18 -2.18 -2.18
12 si+ si 1 -1 188 -4.46 -4.46 -4.46
13 p+ p 1 -1 241.9 -6.31 -6.31 -6.31
14 s+ s 1 -1 239 0.43 0.43 0.43
15 cl+ cl 1 -1 299.1 -1.99 -1.99 -1.99
16 IP_59 8 1 -1 296.339 -6.78 -6.85 -6.78
17 IP_60 11 1 -1 235.69 -4.61 -4.63 -4.61
18 IP_61 12 1 -1 300.917 0.95 0.95 0.95
19 IP_62 13 1 -1 292.648 -5.65 -5.66 -5.65
20 IP_63 14 1 -1 371.311 -4.88 -4.88 -4.88
21 IP_64 18 1 -1 255.387 -5.40 -5.27 -5.72
22 IP_65 IP_n65 1 -1 234.107 -3.39 -3.39 -3.39
23 IP_66 19 1 -1 226.367 -1.09 -1.09 -1.09
24 IP_67 20 1 -1 227.822 -5.12 -5.28 -5.11
25 IP_68 137 1 -1 239.300 -1.93 -1.93 -1.93
26 IP_70 22 1 -1 294.459 -4.80 -4.80 -4.80
27 IP_71 25 1 -1 264.585 -9.17 -9.20 -9.16
28 IP_72 26 1 -1 243.709 -9.34 -9.38 -9.33
29 IP_73 30 1 -1 322.986 0.25 0.25 0.25
30 IP_74 34 1 -1 359.365 2.90 2.90 2.90
31 IP_75 37 1 -1 277.727 7.85 7.85 7.85
32 IP_76 43 1 -1 242.854 -6.83 -6.83 -6.84
33 IP_77 44 1 -1 215.737 1.09 1.10 1.09
34 IP_78 45 1 -1 265.083 -6.41 -6.40 -6.42
35 IP_79 51 1 -1 291.699 -5.11 -5.11 -5.11
36 IP_80 48 1 -1 261.153 -1.93 -1.93 -1.93
MD -1.93 -1.94 -1.94
MAD 4.22 4.23 4.23
RMSD 4.95 4.96 4.96