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G21IP results

Density functional: PWPB95

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 -2.00 -2.00 -2.00
2 li+ li 1 -1 123.3 2.80 2.80 2.80
3 be+ be 1 -1 214.9 -6.54 -6.54 -6.54
4 b+ b 1 -1 190.4 3.61 3.61 3.61
5 c+ c 1 -1 259.6 0.69 0.69 0.69
6 n+ n 1 -1 335.3 -1.22 -1.22 -1.22
7 o+ o 1 -1 313.8 1.95 1.95 1.95
8 f+ f 1 -1 401.7 -0.27 -0.27 -0.27
9 na+ na 1 -1 118.5 0.72 0.72 0.72
10 mg+ mg 1 -1 176.3 -2.10 -2.10 -2.10
11 al+ al 1 -1 138 -1.96 -1.96 -1.96
12 si+ si 1 -1 188 -2.73 -2.73 -2.73
13 p+ p 1 -1 241.9 -3.00 -3.00 -3.00
14 s+ s 1 -1 239 -0.69 -0.69 -0.69
15 cl+ cl 1 -1 299.1 -1.16 -1.16 -1.16
16 IP_59 8 1 -1 296.339 -2.82 -2.85 -2.82
17 IP_60 11 1 -1 235.69 -1.70 -1.71 -1.70
18 IP_61 12 1 -1 300.917 -0.15 -0.15 -0.15
19 IP_62 13 1 -1 292.648 -2.98 -2.99 -2.98
20 IP_63 14 1 -1 371.311 -2.69 -2.69 -2.69
21 IP_64 18 1 -1 255.387 -2.89 -2.84 -2.95
22 IP_65 IP_n65 1 -1 234.107 -1.73 -1.73 -1.73
23 IP_66 19 1 -1 226.367 -0.89 -0.89 -0.89
24 IP_67 20 1 -1 227.822 -2.22 -2.28 -2.22
25 IP_68 137 1 -1 239.300 -0.61 -0.61 -0.61
26 IP_70 22 1 -1 294.459 -1.85 -1.85 -1.85
27 IP_71 25 1 -1 264.585 -3.94 -3.95 -3.94
28 IP_72 26 1 -1 243.709 -3.96 -3.97 -3.96
29 IP_73 30 1 -1 322.986 0.85 0.85 0.85
30 IP_74 34 1 -1 359.365 0.26 0.26 0.26
31 IP_75 37 1 -1 277.727 -0.10 -0.10 -0.10
32 IP_76 43 1 -1 242.854 -0.82 -0.82 -0.82
33 IP_77 44 1 -1 215.737 -0.90 -0.90 -0.90
34 IP_78 45 1 -1 265.083 -3.48 -3.47 -3.48
35 IP_79 51 1 -1 291.699 -2.72 -2.72 -2.72
36 IP_80 48 1 -1 261.153 0.83 0.83 0.83
MD -1.29 -1.29 -1.29
MAD 1.94 1.94 1.94
RMSD 2.37 2.37 2.37