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W4-11 results

Density functional: BMK

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 -1.89 -1.89 -1.85
2 alh3 al h -1 1 3 213.169 -2.89 -2.62 -2.00
3 alh al h -1 1 1 73.570 -1.13 -1.13 -0.72
4 sih4 si h -1 1 4 324.945 -1.55 -0.81 -0.29
5 bh3 b h -1 1 3 281.287 3.69 3.87 4.16
6 bh b h -1 1 1 84.995 -1.68 -1.68 -1.50
7 ch2-trip c h -1 1 2 190.745 -0.74 -0.70 -0.47
8 sih si h -1 1 1 73.921 -0.06 -0.06 0.29
9 si2h6 si h -1 2 6 535.885 -3.70 -1.55 1.19
10 ch3 c h -1 1 3 307.870 -0.86 -0.77 -0.42
11 ch4 c h -1 1 4 420.420 -0.82 -0.70 -0.24
12 b2h6 b h -1 2 6 607.023 7.28 8.70 9.45
13 sih3f si h f -1 1 3 1 382.753 -3.00 -1.83 -1.62
14 ph3 p h -1 1 3 242.267 1.10 1.28 2.00
15 c2h6 c h -1 2 6 713.080 -0.84 0.44 0.96
16 propane c h -1 3 8 1007.909 -1.52 1.49 1.97
17 ch2-sing c h -1 1 2 181.456 -2.77 -2.75 -2.50
18 ch c h -1 1 1 84.221 -0.83 -0.83 -0.69
19 h2s h s -1 2 1 183.913 -2.76 -2.72 -2.24
20 hs h s -1 1 1 87.731 -0.77 -0.77 -0.52
21 c2h5f c h f -1 2 5 1 721.502 -0.59 1.28 1.35
22 ch3nh2 c n h -1 1 1 5 582.301 1.77 2.70 3.18
23 ch3f c f h -1 1 1 3 422.959 -0.21 0.44 0.46
24 propene c h -1 3 6 861.578 -1.71 0.10 1.21
25 nh3 n h -1 1 3 298.018 0.96 0.99 1.32
26 ethanol c o h -1 2 1 6 811.241 -1.37 0.88 1.03
27 ch3nh c n h -1 1 1 4 474.629 3.58 4.16 4.75
28 c2h4 c h -1 2 4 564.095 -1.67 -1.07 -0.30
29 methanol c o h -1 1 1 4 513.501 -0.86 -0.03 0.14
30 hcl h cl -1 1 1 107.499 -1.68 -1.68 -1.48
31 nh2 n h -1 1 2 182.591 1.89 1.89 2.11
32 nh n h -1 1 1 83.096 2.33 2.33 2.43
33 ch2nh2 c n h -1 1 1 4 482.276 3.29 3.88 4.49
34 bhf2 b h f -1 1 1 2 410.973 3.48 4.23 4.12
35 h2o h o -1 2 1 232.974 -2.77 -2.76 -2.60
36 hf h f -1 1 1 141.640 -3.41 -3.41 -3.36
37 ch2ch c h -1 2 3 446.081 -1.09 -0.74 0.01
38 oh o h -1 1 1 107.208 -0.43 -0.43 -0.36
39 propyne c h -1 3 4 705.605 -2.08 -1.26 0.07
40 acetaldehyde c o h -1 2 1 4 677.864 1.30 2.63 3.19
41 allene c h -1 3 4 704.100 -0.07 0.67 2.18
42 sif4 si f -1 1 4 577.780 -9.29 -7.67 -7.42
43 bf3 b f -1 1 3 470.973 3.18 3.70 3.93
44 c2h3f c f h -1 2 1 3 573.892 -0.39 0.56 1.09
45 oxirane c o h -1 2 1 4 651.526 1.19 2.51 2.92
46 ch2f2 c f h -1 1 2 2 437.668 0.23 1.14 1.01
47 alf3 al f -1 1 3 430.967 -9.59 -8.96 -8.34
48 bef2 be f -1 1 2 309.099 2.00 2.23 2.48
49 ch2c c h -1 2 2 359.934 -0.82 -0.67 0.12
50 n2h4 h n -1 4 2 438.281 4.13 4.74 5.18
51 ch2nh c n h -1 1 1 3 439.441 1.77 2.10 2.75
52 alf al f -1 1 1 163.780 -2.14 -2.13 -1.64
53 acetic c o h -1 2 2 4 804.017 1.83 3.88 4.36
54 c2h2 c h -1 2 2 405.525 -3.12 -2.90 -2.28
55 h2co h c o -1 2 1 1 374.658 0.89 1.19 1.50
56 h2cn h c n -1 2 1 1 343.749 3.48 3.62 4.22
57 bf b f -1 1 1 182.517 0.75 0.75 0.98
58 becl2 be cl -1 1 2 225.274 7.77 8.50 10.14
59 t-hcoh c o h -1 1 1 2 322.477 0.33 0.52 0.93
60 alcl3 al cl -1 1 3 312.651 0.07 2.27 6.26
61 c-hcoh c o h -1 1 1 2 317.647 0.14 0.32 0.74
62 alcl al cl -1 1 1 122.618 0.53 0.56 2.68
63 ketene c o h -1 2 1 2 533.462 3.94 4.45 5.30
64 sif si f -1 1 1 142.710 -0.60 -0.60 -0.17
65 formic c o h -1 1 2 2 501.899 1.99 2.75 3.05
66 hcnh c n h -1 1 1 2 336.249 3.32 3.46 4.06
67 glyoxal c o h -1 2 2 2 635.101 2.55 4.02 4.53
68 hcof c o f h -1 1 1 1 1 403.743 1.77 2.25 2.48
69 nh2cl n cl h -1 1 1 2 248.059 2.23 2.55 3.29
70 cf4 c f -1 1 4 478.760 -0.12 0.61 0.92
71 hccf c f h -1 2 1 1 398.472 -0.93 -0.56 0.00
72 hcn h c n -1 1 1 1 313.418 0.99 1.10 1.52
73 hnc h c n -1 1 1 1 298.203 4.79 4.88 5.38
74 cch c h -1 2 1 266.163 -5.63 -5.51 -4.94
75 hco h c o -1 1 1 1 279.422 2.66 2.81 3.08
76 co c o -1 1 1 259.727 2.02 2.03 2.30
77 oxirene c o h -1 2 1 2 456.072 -1.93 -1.13 -0.65
78 f2co c o f -1 1 1 2 420.636 2.87 3.28 3.70
79 hocn c o n h -1 1 1 1 1 410.066 2.63 3.06 3.58
80 hooh h o -1 2 2 269.089 -3.58 -3.31 -3.15
81 t-n2h2 h n -1 2 2 296.534 1.80 1.94 2.44
82 hnco c o n h -1 1 1 1 1 434.737 6.03 6.37 7.00
83 c-n2h2 h n -1 2 2 291.135 1.43 1.54 2.08
84 cf2 c f -1 1 2 258.782 1.06 1.15 1.48
85 co2 c o -1 1 2 390.141 4.60 4.74 5.21
86 fccf c f -1 2 2 386.087 0.06 0.59 1.09
87 dioxirane c o h -1 1 2 2 410.029 -0.84 -0.15 0.10
88 cf c f -1 1 1 132.721 1.87 1.87 2.06
89 ssh s h -1 2 1 165.128 -0.01 0.26 2.03
90 hocl h o cl -1 1 1 1 166.229 -1.74 -1.63 -1.11
91 nccn n c -1 2 2 502.037 2.89 3.37 4.58
92 n2 n -1 2 228.485 0.17 0.17 0.44
93 n2h n h -1 2 1 224.864 3.36 3.39 3.81
94 ocs o c s -1 1 1 1 335.747 3.99 4.21 5.43
95 sio si o -1 1 1 193.052 -2.80 -2.80 -2.16
96 clcn cl c n -1 1 1 1 285.447 0.76 1.20 2.20
97 hoo h o -1 1 2 175.533 0.26 0.33 0.54
98 hcno c o n h -1 1 1 1 1 364.971 3.20 3.51 4.16
99 honc c o n h -1 1 1 1 1 350.149 5.60 6.12 6.62
100 hno h n o -1 1 1 1 205.890 -1.48 -1.41 -1.12
101 hof h o f -1 1 1 1 158.653 -4.54 -4.44 -4.32
102 c-hono h n o -1 1 1 2 312.219 -1.35 -1.07 -0.62
103 t-hono h n o -1 1 1 2 312.649 -1.68 -1.42 -0.96
104 cs2 c s -1 1 2 280.778 0.16 0.52 3.02
105 hnnn h n -1 1 3 331.785 3.94 4.27 4.95
106 cs c s -1 1 1 172.218 -5.15 -5.15 -4.22
107 cn c n -1 1 1 181.350 -3.65 -3.65 -3.28
108 so3 s o -1 1 3 346.943 -3.21 -2.59 -1.35
109 ccl2 c cl -1 1 2 177.357 -0.29 -0.01 1.99
110 bn3pi b n -1 1 1 105.815 7.13 7.13 7.62
111 so2 s o -1 1 2 260.621 -2.82 -2.61 -1.73
112 no n o -1 1 1 152.745 1.10 1.10 1.30
113 so s o -1 1 1 126.465 1.28 1.28 1.76
114 n2o n o -1 2 1 270.849 -0.26 -0.08 0.38
115 c-hooo h o -1 1 3 233.089 -4.35 -3.96 -3.74
116 s2 s -1 2 104.251 -0.69 -0.69 0.92
117 p4 p -1 4 290.578 1.15 1.22 12.21
118 cl2 cl -1 2 59.750 1.76 1.78 2.87
119 o2 o -1 2 120.824 0.63 0.63 0.79
120 f2 f -1 2 39.042 -7.09 -7.09 -7.00
121 t-hooo h o -1 1 3 233.297 -6.39 -6.04 -5.79
122 s2o s o -1 2 1 208.781 -5.87 -5.55 -3.40
123 p2 p -1 2 117.593 -4.01 -4.00 -1.80
124 clf cl f -1 1 1 62.800 -1.77 -1.76 -1.48
125 no2 n o -1 1 2 227.882 -0.55 -0.45 -0.01
126 clo cl o -1 1 1 65.447 -0.52 -0.52 -0.11
127 s3 s -1 3 168.364 -6.46 -5.94 -2.07
128 cl2o cl o -1 2 1 101.457 -1.76 -1.49 -0.03
129 s4-c2v s -1 4 234.348 -10.50 -9.27 -1.97
130 of o f -1 1 1 53.075 -1.11 -1.11 -0.99
131 c2 c -1 2 147.023 -35.92 -35.92 -35.39
132 oclo o cl -1 2 1 128.120 -7.64 -7.40 -6.67
133 f2o f o -1 2 1 93.780 -6.13 -5.98 -5.84
134 b2 b -1 2 67.459 -12.01 -12.00 -11.07
135 fo2 f o -1 1 2 134.721 -9.05 -8.81 -8.68
136 cloo cl o -1 1 2 126.385 -4.63 -4.21 -3.75
137 foof f o -1 2 2 152.369 -12.85 -12.37 -12.24
138 o3 o -1 3 147.428 -14.68 -14.60 -14.25
139 bn b n -1 1 1 105.239 -13.11 -13.11 -12.63
140 be2 be -1 2 2.669 -0.13 0.12 2.08
MD -0.97 -0.56 0.19
MAD 3.04 3.08 3.21
RMSD 5.00 4.99 5.06