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G21IP results

Density functional: MPW1KCIS

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 -2.88 -2.88 -2.88
2 li+ li 1 -1 123.3 3.44 3.44 3.44
3 be+ be 1 -1 214.9 -8.32 -8.32 -8.32
4 b+ b 1 -1 190.4 6.94 6.94 6.94
5 c+ c 1 -1 259.6 5.38 5.38 5.38
6 n+ n 1 -1 335.3 2.91 2.91 2.91
7 o+ o 1 -1 313.8 7.51 7.51 7.51
8 f+ f 1 -1 401.7 4.23 4.23 4.23
9 na+ na 1 -1 118.5 3.01 3.01 3.01
10 mg+ mg 1 -1 176.3 -2.25 -2.25 -2.25
11 al+ al 1 -1 138 -0.59 -0.59 -0.59
12 si+ si 1 -1 188 -0.64 -0.64 -0.64
13 p+ p 1 -1 241.9 -1.41 -1.41 -1.41
14 s+ s 1 -1 239 0.22 0.22 0.22
15 cl+ cl 1 -1 299.1 -0.28 -0.28 -0.28
16 IP_59 8 1 -1 296.339 -7.90 -7.98 -7.89
17 IP_60 11 1 -1 235.69 -1.14 -1.17 -1.14
18 IP_61 12 1 -1 300.917 3.70 3.70 3.70
19 IP_62 13 1 -1 292.648 -2.24 -2.24 -2.24
20 IP_63 14 1 -1 371.311 -1.44 -1.44 -1.44
21 IP_64 18 1 -1 255.387 -7.29 -7.13 -7.72
22 IP_65 IP_n65 1 -1 234.107 0.52 0.52 0.52
23 IP_66 19 1 -1 226.367 1.83 1.83 1.83
24 IP_67 20 1 -1 227.822 -2.94 -3.12 -2.92
25 IP_68 137 1 -1 239.300 -0.43 -0.43 -0.43
26 IP_70 22 1 -1 294.459 -2.24 -2.24 -2.24
27 IP_71 25 1 -1 264.585 -5.59 -5.63 -5.58
28 IP_72 26 1 -1 243.709 -5.82 -5.86 -5.80
29 IP_73 30 1 -1 322.986 -2.06 -2.06 -2.06
30 IP_74 34 1 -1 359.365 -0.57 -0.57 -0.57
31 IP_75 37 1 -1 277.727 5.13 5.13 5.13
32 IP_76 43 1 -1 242.854 -2.93 -2.93 -2.93
33 IP_77 44 1 -1 215.737 1.41 1.41 1.37
34 IP_78 45 1 -1 265.083 -7.07 -7.06 -7.11
35 IP_79 51 1 -1 291.699 -5.51 -5.51 -5.52
36 IP_80 48 1 -1 261.153 -2.11 -2.10 -2.11
MD -0.76 -0.77 -0.77
MAD 3.33 3.34 3.34
RMSD 4.13 4.13 4.15