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W4-11 results

Density functional: B3LYP-NL

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. VV10
1 h2 h -1 2 109.493 1.10
2 alh3 al h -1 1 3 213.169 0.87
3 alh al h -1 1 1 73.570 -0.44
4 sih4 si h -1 1 4 324.945 1.67
5 bh3 b h -1 1 3 281.287 5.01
6 bh b h -1 1 1 84.995 -0.89
7 ch2-trip c h -1 1 2 190.745 2.72
8 sih si h -1 1 1 73.921 1.52
9 si2h6 si h -1 2 6 535.885 1.78
10 ch3 c h -1 1 3 307.870 4.00
11 ch4 c h -1 1 4 420.420 3.05
12 b2h6 b h -1 2 6 607.023 8.29
13 sih3f si h f -1 1 3 1 382.753 -0.82
14 ph3 p h -1 1 3 242.267 4.83
15 c2h6 c h -1 2 6 713.080 4.87
16 propane c h -1 3 8 1007.909 6.34
17 ch2-sing c h -1 1 2 181.456 0.21
18 ch c h -1 1 1 84.221 1.55
19 h2s h s -1 2 1 183.913 -0.05
20 hs h s -1 1 1 87.731 1.31
21 c2h5f c h f -1 2 5 1 721.502 4.77
22 ch3nh2 c n h -1 1 1 5 582.301 7.39
23 ch3f c f h -1 1 1 3 422.959 2.88
24 propene c h -1 3 6 861.578 5.85
25 nh3 n h -1 1 3 298.018 4.62
26 ethanol c o h -1 2 1 6 811.241 4.39
27 ch3nh c n h -1 1 1 4 474.629 9.92
28 c2h4 c h -1 2 4 564.095 3.79
29 methanol c o h -1 1 1 4 513.501 2.67
30 hcl h cl -1 1 1 107.499 -1.46
31 nh2 n h -1 1 2 182.591 6.20
32 nh n h -1 1 1 83.096 5.22
33 ch2nh2 c n h -1 1 1 4 482.276 9.94
34 bhf2 b h f -1 1 1 2 410.973 1.12
35 h2o h o -1 2 1 232.974 -1.12
36 hf h f -1 1 1 141.640 -2.03
37 ch2ch c h -1 2 3 446.081 5.10
38 oh o h -1 1 1 107.208 1.33
39 propyne c h -1 3 4 705.605 3.49
40 acetaldehyde c o h -1 2 1 4 677.864 4.37
41 allene c h -1 3 4 704.100 6.89
42 sif4 si f -1 1 4 577.780 -12.09
43 bf3 b f -1 1 3 470.973 -1.66
44 c2h3f c f h -1 2 1 3 573.892 4.20
45 oxirane c o h -1 2 1 4 651.526 3.78
46 ch2f2 c f h -1 1 2 2 437.668 2.11
47 alf3 al f -1 1 3 430.967 -9.92
48 bef2 be f -1 1 2 309.099 1.19
49 ch2c c h -1 2 2 359.934 2.64
50 n2h4 h n -1 4 2 438.281 10.38
51 ch2nh c n h -1 1 1 3 439.441 5.93
52 alf al f -1 1 1 163.780 -2.67
53 acetic c o h -1 2 2 4 804.017 3.95
54 c2h2 c h -1 2 2 405.525 0.48
55 h2co h c o -1 2 1 1 374.658 1.74
56 h2cn h c n -1 2 1 1 343.749 7.80
57 bf b f -1 1 1 182.517 -1.01
58 becl2 be cl -1 1 2 225.274 0.53
59 t-hcoh c o h -1 1 1 2 322.477 1.47
60 alcl3 al cl -1 1 3 312.651 -11.14
61 c-hcoh c o h -1 1 1 2 317.647 1.65
62 alcl al cl -1 1 1 122.618 -3.46
63 ketene c o h -1 2 1 2 533.462 5.19
64 sif si f -1 1 1 142.710 0.38
65 formic c o h -1 1 2 2 501.899 2.06
66 hcnh c n h -1 1 1 2 336.249 7.83
67 glyoxal c o h -1 2 2 2 635.101 2.75
68 hcof c o f h -1 1 1 1 1 403.743 1.61
69 nh2cl n cl h -1 1 1 2 248.059 4.28
70 cf4 c f -1 1 4 478.760 -1.21
71 hccf c f h -1 2 1 1 398.472 1.66
72 hcn h c n -1 1 1 1 313.418 1.71
73 hnc h c n -1 1 1 1 298.203 3.14
74 cch c h -1 2 1 266.163 -1.26
75 hco h c o -1 1 1 1 279.422 3.16
76 co c o -1 1 1 259.727 -3.11
77 oxirene c o h -1 2 1 2 456.072 1.69
78 f2co c o f -1 1 1 2 420.636 0.88
79 hocn c o n h -1 1 1 1 1 410.066 3.16
80 hooh h o -1 2 2 269.089 1.03
81 t-n2h2 h n -1 2 2 296.534 7.32
82 hnco c o n h -1 1 1 1 1 434.737 7.08
83 c-n2h2 h n -1 2 2 291.135 7.46
84 cf2 c f -1 1 2 258.782 0.27
85 co2 c o -1 1 2 390.141 0.68
86 fccf c f -1 2 2 386.087 2.65
87 dioxirane c o h -1 1 2 2 410.029 1.25
88 cf c f -1 1 1 132.721 2.60
89 ssh s h -1 2 1 165.128 2.25
90 hocl h o cl -1 1 1 1 166.229 -0.25
91 nccn n c -1 2 2 502.037 5.49
92 n2 n -1 2 228.485 1.69
93 n2h n h -1 2 1 224.864 9.68
94 ocs o c s -1 1 1 1 335.747 1.31
95 sio si o -1 1 1 193.052 -3.47
96 clcn cl c n -1 1 1 1 285.447 1.20
97 hoo h o -1 1 2 175.533 4.58
98 hcno c o n h -1 1 1 1 1 364.971 8.27
99 honc c o n h -1 1 1 1 1 350.149 4.75
100 hno h n o -1 1 1 1 205.890 2.46
101 hof h o f -1 1 1 1 158.653 0.90
102 c-hono h n o -1 1 1 2 312.219 5.16
103 t-hono h n o -1 1 1 2 312.649 5.18
104 cs2 c s -1 1 2 280.778 0.86
105 hnnn h n -1 1 3 331.785 13.97
106 cs c s -1 1 1 172.218 -4.16
107 cn c n -1 1 1 181.350 -0.76
108 so3 s o -1 1 3 346.943 -5.73
109 ccl2 c cl -1 1 2 177.357 -0.80
110 bn3pi b n -1 1 1 105.815 6.75
111 so2 s o -1 1 2 260.621 -4.11
112 no n o -1 1 1 152.745 3.58
113 so s o -1 1 1 126.465 2.51
114 n2o n o -1 2 1 270.849 8.11
115 c-hooo h o -1 1 3 233.089 6.35
116 s2 s -1 2 104.251 2.14
117 p4 p -1 4 290.578 1.19
118 cl2 cl -1 2 59.750 -1.29
119 o2 o -1 2 120.824 4.38
120 f2 f -1 2 39.042 -0.58
121 t-hooo h o -1 1 3 233.297 5.88
122 s2o s o -1 2 1 208.781 -2.69
123 p2 p -1 2 117.593 0.74
124 clf cl f -1 1 1 62.800 0.05
125 no2 n o -1 1 2 227.882 8.27
126 clo cl o -1 1 1 65.447 2.95
127 s3 s -1 3 168.364 -2.07
128 cl2o cl o -1 2 1 101.457 0.73
129 s4-c2v s -1 4 234.348 -3.14
130 of o f -1 1 1 53.075 3.91
131 c2 c -1 2 147.023 -26.06
132 oclo o cl -1 2 1 128.120 2.55
133 f2o f o -1 2 1 93.780 3.47
134 b2 b -1 2 67.459 -6.08
135 fo2 f o -1 1 2 134.721 4.77
136 cloo cl o -1 1 2 126.385 4.89
137 foof f o -1 2 2 152.369 7.15
138 o3 o -1 3 147.428 -3.46
139 bn b n -1 1 1 105.239 -11.76
140 be2 be -1 2 2.669 2.32
MD 1.97
MAD 3.84
RMSD 5.16