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W4-11 results

Density functional: ωB97X-D3

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. D3(0)
1 h2 h -1 2 109.493 -2.16
2 alh3 al h -1 1 3 213.169 0.47
3 alh al h -1 1 1 73.570 -0.99
4 sih4 si h -1 1 4 324.945 -0.29
5 bh3 b h -1 1 3 281.287 0.74
6 bh b h -1 1 1 84.995 -2.15
7 ch2-trip c h -1 1 2 190.745 -0.57
8 sih si h -1 1 1 73.921 0.30
9 si2h6 si h -1 2 6 535.885 1.17
10 ch3 c h -1 1 3 307.870 -1.02
11 ch4 c h -1 1 4 420.420 -1.62
12 b2h6 b h -1 2 6 607.023 0.10
13 sih3f si h f -1 1 3 1 382.753 -2.47
14 ph3 p h -1 1 3 242.267 2.05
15 c2h6 c h -1 2 6 713.080 -1.91
16 propane c h -1 3 8 1007.909 -2.52
17 ch2-sing c h -1 1 2 181.456 -2.82
18 ch c h -1 1 1 84.221 -1.24
19 h2s h s -1 2 1 183.913 -0.91
20 hs h s -1 1 1 87.731 0.45
21 c2h5f c h f -1 2 5 1 721.502 -1.90
22 ch3nh2 c n h -1 1 1 5 582.301 -0.77
23 ch3f c f h -1 1 1 3 422.959 -1.59
24 propene c h -1 3 6 861.578 -3.18
25 nh3 n h -1 1 3 298.018 -1.05
26 ethanol c o h -1 2 1 6 811.241 -2.97
27 ch3nh c n h -1 1 1 4 474.629 1.40
28 c2h4 c h -1 2 4 564.095 -3.04
29 methanol c o h -1 1 1 4 513.501 -2.45
30 hcl h cl -1 1 1 107.499 -1.00
31 nh2 n h -1 1 2 182.591 0.20
32 nh n h -1 1 1 83.096 0.81
33 ch2nh2 c n h -1 1 1 4 482.276 1.40
34 bhf2 b h f -1 1 1 2 410.973 -3.05
35 h2o h o -1 2 1 232.974 -3.20
36 hf h f -1 1 1 141.640 -3.03
37 ch2ch c h -1 2 3 446.081 -1.67
38 oh o h -1 1 1 107.208 -0.74
39 propyne c h -1 3 4 705.605 -4.16
40 acetaldehyde c o h -1 2 1 4 677.864 -1.63
41 allene c h -1 3 4 704.100 -2.41
42 sif4 si f -1 1 4 577.780 -12.87
43 bf3 b f -1 1 3 470.973 -5.34
44 c2h3f c f h -1 2 1 3 573.892 -2.11
45 oxirane c o h -1 2 1 4 651.526 -0.61
46 ch2f2 c f h -1 1 2 2 437.668 -1.64
47 alf3 al f -1 1 3 430.967 -8.80
48 bef2 be f -1 1 2 309.099 -4.40
49 ch2c c h -1 2 2 359.934 -2.17
50 n2h4 h n -1 4 2 438.281 1.09
51 ch2nh c n h -1 1 1 3 439.441 -1.74
52 alf al f -1 1 1 163.780 -3.15
53 acetic c o h -1 2 2 4 804.017 -1.75
54 c2h2 c h -1 2 2 405.525 -4.91
55 h2co h c o -1 2 1 1 374.658 -2.01
56 h2cn h c n -1 2 1 1 343.749 0.20
57 bf b f -1 1 1 182.517 -2.23
58 becl2 be cl -1 1 2 225.274 0.65
59 t-hcoh c o h -1 1 1 2 322.477 -1.69
60 alcl3 al cl -1 1 3 312.651 -3.01
61 c-hcoh c o h -1 1 1 2 317.647 -1.89
62 alcl al cl -1 1 1 122.618 -1.97
63 ketene c o h -1 2 1 2 533.462 -0.17
64 sif si f -1 1 1 142.710 -0.82
65 formic c o h -1 1 2 2 501.899 -1.65
66 hcnh c n h -1 1 1 2 336.249 -0.29
67 glyoxal c o h -1 2 2 2 635.101 -2.67
68 hcof c o f h -1 1 1 1 1 403.743 -1.13
69 nh2cl n cl h -1 1 1 2 248.059 -0.31
70 cf4 c f -1 1 4 478.760 -2.29
71 hccf c f h -1 2 1 1 398.472 -2.62
72 hcn h c n -1 1 1 1 313.418 -4.07
73 hnc h c n -1 1 1 1 298.203 -1.80
74 cch c h -1 2 1 266.163 -5.92
75 hco h c o -1 1 1 1 279.422 -0.52
76 co c o -1 1 1 259.727 -3.30
77 oxirene c o h -1 2 1 2 456.072 -3.19
78 f2co c o f -1 1 1 2 420.636 -0.15
79 hocn c o n h -1 1 1 1 1 410.066 -2.52
80 hooh h o -1 2 2 269.089 -3.01
81 t-n2h2 h n -1 2 2 296.534 -0.69
82 hnco c o n h -1 1 1 1 1 434.737 0.93
83 c-n2h2 h n -1 2 2 291.135 -0.95
84 cf2 c f -1 1 2 258.782 -0.71
85 co2 c o -1 1 2 390.141 -0.41
86 fccf c f -1 2 2 386.087 -0.65
87 dioxirane c o h -1 1 2 2 410.029 -3.09
88 cf c f -1 1 1 132.721 1.15
89 ssh s h -1 2 1 165.128 0.52
90 hocl h o cl -1 1 1 1 166.229 -2.13
91 nccn n c -1 2 2 502.037 -6.24
92 n2 n -1 2 228.485 -2.67
93 n2h n h -1 2 1 224.864 1.62
94 ocs o c s -1 1 1 1 335.747 -1.37
95 sio si o -1 1 1 193.052 -5.23
96 clcn cl c n -1 1 1 1 285.447 -2.84
97 hoo h o -1 1 2 175.533 1.66
98 hcno c o n h -1 1 1 1 1 364.971 -0.79
99 honc c o n h -1 1 1 1 1 350.149 -0.84
100 hno h n o -1 1 1 1 205.890 -1.66
101 hof h o f -1 1 1 1 158.653 -2.62
102 c-hono h n o -1 1 1 2 312.219 -0.28
103 t-hono h n o -1 1 1 2 312.649 -0.52
104 cs2 c s -1 1 2 280.778 -4.97
105 hnnn h n -1 1 3 331.785 0.99
106 cs c s -1 1 1 172.218 -6.05
107 cn c n -1 1 1 181.350 -7.41
108 so3 s o -1 1 3 346.943 -5.45
109 ccl2 c cl -1 1 2 177.357 -2.23
110 bn3pi b n -1 1 1 105.815 0.62
111 so2 s o -1 1 2 260.621 -5.40
112 no n o -1 1 1 152.745 0.94
113 so s o -1 1 1 126.465 0.66
114 n2o n o -1 2 1 270.849 0.42
115 c-hooo h o -1 1 3 233.089 -0.75
116 s2 s -1 2 104.251 0.24
117 p4 p -1 4 290.578 2.34
118 cl2 cl -1 2 59.750 -0.86
119 o2 o -1 2 120.824 4.13
120 f2 f -1 2 39.042 -3.31
121 t-hooo h o -1 1 3 233.297 -2.20
122 s2o s o -1 2 1 208.781 -7.15
123 p2 p -1 2 117.593 -3.04
124 clf cl f -1 1 1 62.800 -1.01
125 no2 n o -1 1 2 227.882 2.90
126 clo cl o -1 1 1 65.447 0.84
127 s3 s -1 3 168.364 -9.65
128 cl2o cl o -1 2 1 101.457 -2.80
129 s4-c2v s -1 4 234.348 -18.68
130 of o f -1 1 1 53.075 1.54
131 c2 c -1 2 147.023 -36.02
132 oclo o cl -1 2 1 128.120 -1.32
133 f2o f o -1 2 1 93.780 -1.41
134 b2 b -1 2 67.459 -14.95
135 fo2 f o -1 1 2 134.721 -2.06
136 cloo cl o -1 1 2 126.385 -1.70
137 foof f o -1 2 2 152.369 -3.79
138 o3 o -1 3 147.428 -9.47
139 bn b n -1 1 1 105.239 -22.91
140 be2 be -1 2 2.669 -1.87
MD -2.39
MAD 2.86
RMSD 5.12