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W4-11 results

Density functional: BPBE

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 h2 h -1 2 109.493 -4.17 -4.17 -4.06
2 alh3 al h -1 1 3 213.169 -10.79 -10.37 -9.33
3 alh al h -1 1 1 73.570 -4.93 -4.93 -4.29
4 sih4 si h -1 1 4 324.945 -13.55 -12.62 -11.21
5 bh3 b h -1 1 3 281.287 -5.48 -5.27 -4.44
6 bh b h -1 1 1 84.995 -4.76 -4.76 -4.38
7 ch2-trip c h -1 1 2 190.745 1.80 1.85 2.42
8 sih si h -1 1 1 73.921 -2.61 -2.61 -2.02
9 si2h6 si h -1 2 6 535.885 -20.99 -18.35 -13.99
10 ch3 c h -1 1 3 307.870 -1.42 -1.32 -0.40
11 ch4 c h -1 1 4 420.420 -5.26 -5.12 -3.85
12 b2h6 b h -1 2 6 607.023 -7.88 -6.16 -3.46
13 sih3f si h f -1 1 3 1 382.753 -13.67 -12.15 -11.18
14 ph3 p h -1 1 3 242.267 -5.47 -5.26 -3.71
15 c2h6 c h -1 2 6 713.080 -7.02 -5.33 -2.99
16 propane c h -1 3 8 1007.909 -9.86 -5.82 -2.37
17 ch2-sing c h -1 1 2 181.456 -5.26 -5.25 -4.65
18 ch c h -1 1 1 84.221 -0.89 -0.89 -0.58
19 h2s h s -1 2 1 183.913 -3.92 -3.87 -2.89
20 hs h s -1 1 1 87.731 -0.73 -0.73 -0.25
21 c2h5f c h f -1 2 5 1 721.502 -3.06 -0.63 1.22
22 ch3nh2 c n h -1 1 1 5 582.301 -1.96 -0.77 1.27
23 ch3f c f h -1 1 1 3 422.959 -0.95 -0.22 0.61
24 propene c h -1 3 6 861.578 -3.19 -0.76 2.87
25 nh3 n h -1 1 3 298.018 -1.02 -0.99 -0.13
26 ethanol c o h -1 2 1 6 811.241 -5.07 -2.15 0.17
27 ch3nh c n h -1 1 1 4 474.629 3.56 4.28 6.22
28 c2h4 c h -1 2 4 564.095 -1.72 -0.94 1.21
29 methanol c o h -1 1 1 4 513.501 -2.53 -1.55 -0.23
30 hcl h cl -1 1 1 107.499 -2.30 -2.30 -1.88
31 nh2 n h -1 1 2 182.591 2.58 2.59 3.13
32 nh n h -1 1 1 83.096 3.68 3.68 3.92
33 ch2nh2 c n h -1 1 1 4 482.276 4.36 5.12 7.05
34 bhf2 b h f -1 1 1 2 410.973 -0.72 0.11 0.58
35 h2o h o -1 2 1 232.974 -2.44 -2.43 -2.01
36 hf h f -1 1 1 141.640 -1.62 -1.62 -1.49
37 ch2ch c h -1 2 3 446.081 3.83 4.29 6.12
38 oh o h -1 1 1 107.208 0.75 0.75 0.93
39 propyne c h -1 3 4 705.605 1.88 3.03 6.16
40 acetaldehyde c o h -1 2 1 4 677.864 3.38 5.13 7.40
41 allene c h -1 3 4 704.100 6.27 7.36 10.69
42 sif4 si f -1 1 4 577.780 -17.29 -15.39 -14.12
43 bf3 b f -1 1 3 470.973 0.02 0.60 1.52
44 c2h3f c f h -1 2 1 3 573.892 4.28 5.50 7.40
45 oxirane c o h -1 2 1 4 651.526 4.88 6.47 8.59
46 ch2f2 c f h -1 1 2 2 437.668 3.08 4.07 4.83
47 alf3 al f -1 1 3 430.967 -11.58 -10.71 -9.71
48 bef2 be f -1 1 2 309.099 0.71 1.01 1.59
49 ch2c c h -1 2 2 359.934 2.29 2.45 4.18
50 n2h4 h n -1 4 2 438.281 4.29 5.07 6.78
51 ch2nh c n h -1 1 1 3 439.441 3.75 4.16 5.90
52 alf al f -1 1 1 163.780 -3.92 -3.92 -3.24
53 acetic c o h -1 2 2 4 804.017 6.22 8.92 11.49
54 c2h2 c h -1 2 2 405.525 1.67 1.94 3.35
55 h2co h c o -1 2 1 1 374.658 4.20 4.53 5.55
56 h2cn h c n -1 2 1 1 343.749 8.26 8.42 9.85
57 bf b f -1 1 1 182.517 0.38 0.38 0.82
58 becl2 be cl -1 1 2 225.274 -0.21 0.64 2.98
59 t-hcoh c o h -1 1 1 2 322.477 2.61 2.86 3.92
60 alcl3 al cl -1 1 3 312.651 -12.69 -10.13 -5.75
61 c-hcoh c o h -1 1 1 2 317.647 3.10 3.30 4.42
62 alcl al cl -1 1 1 122.618 -4.26 -4.23 -2.17
63 ketene c o h -1 2 1 2 533.462 13.14 13.83 15.86
64 sif si f -1 1 1 142.710 0.03 0.03 0.69
65 formic c o h -1 1 2 2 501.899 8.76 9.64 11.05
66 hcnh c n h -1 1 1 2 336.249 9.92 10.12 11.49
67 glyoxal c o h -1 2 2 2 635.101 12.58 14.42 16.57
68 hcof c o f h -1 1 1 1 1 403.743 10.20 10.73 11.72
69 nh2cl n cl h -1 1 1 2 248.059 3.75 4.10 5.81
70 cf4 c f -1 1 4 478.760 8.58 9.39 10.83
71 hccf c f h -1 2 1 1 398.472 9.85 10.29 11.67
72 hcn h c n -1 1 1 1 313.418 5.81 5.93 6.88
73 hnc h c n -1 1 1 1 298.203 6.07 6.16 7.25
74 cch c h -1 2 1 266.163 4.75 4.88 6.06
75 hco h c o -1 1 1 1 279.422 9.54 9.70 10.42
76 co c o -1 1 1 259.727 3.89 3.89 4.42
77 oxirene c o h -1 2 1 2 456.072 11.42 12.36 13.99
78 f2co c o f -1 1 1 2 420.636 14.75 15.20 16.48
79 hocn c o n h -1 1 1 1 1 410.066 12.85 13.40 14.77
80 hooh h o -1 2 2 269.089 5.76 6.06 6.75
81 t-n2h2 h n -1 2 2 296.534 9.36 9.55 10.81
82 hnco c o n h -1 1 1 1 1 434.737 18.50 18.94 20.46
83 c-n2h2 h n -1 2 2 291.135 9.88 10.01 11.35
84 cf2 c f -1 1 2 258.782 9.34 9.44 10.20
85 co2 c o -1 1 2 390.141 16.53 16.68 17.74
86 fccf c f -1 2 2 386.087 17.45 18.06 19.42
87 dioxirane c o h -1 1 2 2 410.029 12.32 13.09 14.37
88 cf c f -1 1 1 132.721 8.26 8.26 8.65
89 ssh s h -1 2 1 165.128 4.38 4.67 7.15
90 hocl h o cl -1 1 1 1 166.229 4.10 4.22 5.29
91 nccn n c -1 2 2 502.037 21.55 22.16 24.65
92 n2 n -1 2 228.485 8.25 8.25 8.80
93 n2h n h -1 2 1 224.864 14.77 14.81 15.75
94 ocs o c s -1 1 1 1 335.747 15.29 15.53 17.57
95 sio si o -1 1 1 193.052 -0.45 -0.44 0.48
96 clcn cl c n -1 1 1 1 285.447 12.21 12.69 14.58
97 hoo h o -1 1 2 175.533 13.38 13.45 14.02
98 hcno c o n h -1 1 1 1 1 364.971 24.50 24.88 26.42
99 honc c o n h -1 1 1 1 1 350.149 15.39 16.02 17.45
100 hno h n o -1 1 1 1 205.890 10.37 10.44 11.17
101 hof h o f -1 1 1 1 158.653 8.20 8.31 8.72
102 c-hono h n o -1 1 1 2 312.219 21.03 21.35 22.64
103 t-hono h n o -1 1 1 2 312.649 21.40 21.76 22.96
104 cs2 c s -1 1 2 280.778 13.12 13.50 17.01
105 hnnn h n -1 1 3 331.785 28.72 29.14 30.83
106 cs c s -1 1 1 172.218 2.92 2.93 4.27
107 cn c n -1 1 1 181.350 10.20 10.20 10.91
108 so3 s o -1 1 3 346.943 15.67 16.36 18.93
109 ccl2 c cl -1 1 2 177.357 9.61 9.90 12.94
110 bn3pi b n -1 1 1 105.815 12.72 12.72 13.54
111 so2 s o -1 1 2 260.621 11.27 11.51 13.13
112 no n o -1 1 1 152.745 13.47 13.47 13.89
113 so s o -1 1 1 126.465 10.57 10.57 11.36
114 n2o n o -1 2 1 270.849 28.92 29.12 30.24
115 c-hooo h o -1 1 3 233.089 27.09 27.53 28.44
116 s2 s -1 2 104.251 7.82 7.83 9.74
117 p4 p -1 4 290.578 8.64 8.72 20.62
118 cl2 cl -1 2 59.750 3.09 3.11 4.59
119 o2 o -1 2 120.824 17.51 17.51 17.85
120 f2 f -1 2 39.042 10.10 10.10 10.30
121 t-hooo h o -1 1 3 233.297 28.00 28.46 29.31
122 s2o s o -1 2 1 208.781 12.17 12.51 15.51
123 p2 p -1 2 117.593 1.07 1.08 3.46
124 clf cl f -1 1 1 62.800 6.12 6.13 6.65
125 no2 n o -1 1 2 227.882 31.31 31.42 32.44
126 clo cl o -1 1 1 65.447 11.89 11.89 12.60
127 s3 s -1 3 168.364 10.54 11.09 15.87
128 cl2o cl o -1 2 1 101.457 10.97 11.27 13.62
129 s4-c2v s -1 4 234.348 15.18 16.49 25.61
130 of o f -1 1 1 53.075 14.66 14.67 14.92
131 c2 c -1 2 147.023 -8.94 -8.94 -8.02
132 oclo o cl -1 2 1 128.120 24.27 24.54 25.99
133 f2o f o -1 2 1 93.780 21.77 21.93 22.43
134 b2 b -1 2 67.459 5.86 5.86 7.15
135 fo2 f o -1 1 2 134.721 31.28 31.55 32.08
136 cloo cl o -1 1 2 126.385 26.90 27.35 28.46
137 foof f o -1 2 2 152.369 41.27 41.87 42.61
138 o3 o -1 3 147.428 27.34 27.43 28.26
139 bn b n -1 1 1 105.239 1.16 1.16 1.98
140 be2 be -1 2 2.669 5.55 5.81 8.41
MD 6.24 6.75 8.26
MAD 9.31 9.36 10.24
RMSD 12.22 12.33 13.28