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G21IP results

Density functional: mPW1LYP

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)
1 h -1 314.9 -2.71 -2.71
2 li+ li 1 -1 123.3 4.68 4.68
3 be+ be 1 -1 214.9 -7.00 -7.00
4 b+ b 1 -1 190.4 8.30 8.30
5 c+ c 1 -1 259.6 3.16 3.16
6 n+ n 1 -1 335.3 -1.29 -1.29
7 o+ o 1 -1 313.8 8.33 8.33
8 f+ f 1 -1 401.7 2.55 2.55
9 na+ na 1 -1 118.5 5.07 5.07
10 mg+ mg 1 -1 176.3 0.03 0.03
11 al+ al 1 -1 138 -1.97 -1.97
12 si+ si 1 -1 188 -4.13 -4.13
13 p+ p 1 -1 241.9 -5.95 -5.95
14 s+ s 1 -1 239 0.91 0.91
15 cl+ cl 1 -1 299.1 -1.40 -1.40
16 IP_59 8 1 -1 296.339 -6.28 -6.34
17 IP_60 11 1 -1 235.69 -3.93 -3.96
18 IP_61 12 1 -1 300.917 1.75 1.75
19 IP_62 13 1 -1 292.648 -4.95 -4.96
20 IP_63 14 1 -1 371.311 -4.13 -4.13
21 IP_64 18 1 -1 255.387 -4.89 -4.75
22 IP_65 IP_n65 1 -1 234.107 -3.00 -3.00
23 IP_66 19 1 -1 226.367 -0.65 -0.66
24 IP_67 20 1 -1 227.822 -4.53 -4.68
25 IP_68 137 1 -1 239.300 -1.36 -1.36
26 IP_70 22 1 -1 294.459 -4.23 -4.24
27 IP_71 25 1 -1 264.585 -8.40 -8.43
28 IP_72 26 1 -1 243.709 -8.57 -8.60
29 IP_73 30 1 -1 322.986 0.97 0.97
30 IP_74 34 1 -1 359.365 3.53 3.53
31 IP_75 37 1 -1 277.727 8.46 8.46
32 IP_76 43 1 -1 242.854 -6.33 -6.33
33 IP_77 44 1 -1 215.737 1.52 1.52
34 IP_78 45 1 -1 265.083 -5.91 -5.90
35 IP_79 51 1 -1 291.699 -4.54 -4.54
36 IP_80 48 1 -1 261.153 -1.37 -1.37
MD -1.34 -1.35
MAD 4.08 4.08
RMSD 4.78 4.78