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W4-11 results

Density functional: B1B95

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 -1.73 -1.73 -1.68
2 alh3 al h -1 1 3 213.169 -4.51 -4.28 -3.54
3 alh al h -1 1 1 73.570 -2.05 -2.05 -1.60
4 sih4 si h -1 1 4 324.945 -4.98 -4.34 -3.57
5 bh3 b h -1 1 3 281.287 -1.83 -1.67 -1.28
6 bh b h -1 1 1 84.995 -3.04 -3.04 -2.83
7 ch2-trip c h -1 1 2 190.745 -0.57 -0.53 -0.25
8 sih si h -1 1 1 73.921 -1.00 -1.00 -0.62
9 si2h6 si h -1 2 6 535.885 -7.48 -5.60 -2.41
10 ch3 c h -1 1 3 307.870 -1.68 -1.61 -1.17
11 ch4 c h -1 1 4 420.420 -2.00 -1.90 -1.30
12 b2h6 b h -1 2 6 607.023 0.47 1.70 2.93
13 sih3f si h f -1 1 3 1 382.753 -6.40 -5.40 -4.87
14 ph3 p h -1 1 3 242.267 -0.38 -0.22 0.64
15 c2h6 c h -1 2 6 713.080 -2.86 -1.75 -0.77
16 propane c h -1 3 8 1007.909 -4.63 -2.00 -0.66
17 ch2-sing c h -1 1 2 181.456 -4.15 -4.14 -3.84
18 ch c h -1 1 1 84.221 -1.75 -1.75 -1.59
19 h2s h s -1 2 1 183.913 -0.58 -0.55 0.01
20 hs h s -1 1 1 87.731 0.23 0.23 0.51
21 c2h5f c h f -1 2 5 1 721.502 -1.72 -0.10 0.52
22 ch3nh2 c n h -1 1 1 5 582.301 -2.12 -1.31 -0.47
23 ch3f c f h -1 1 1 3 422.959 -0.53 0.04 0.27
24 propene c h -1 3 6 861.578 -1.86 -0.28 1.44
25 nh3 n h -1 1 3 298.018 -1.98 -1.96 -1.55
26 ethanol c o h -1 2 1 6 811.241 -3.92 -1.96 -1.16
27 ch3nh c n h -1 1 1 4 474.629 0.30 0.80 1.66
28 c2h4 c h -1 2 4 564.095 -1.16 -0.65 0.41
29 methanol c o h -1 1 1 4 513.501 -2.43 -1.71 -1.26
30 hcl h cl -1 1 1 107.499 -0.60 -0.59 -0.36
31 nh2 n h -1 1 2 182.591 -0.99 -0.98 -0.72
32 nh n h -1 1 1 83.096 0.29 0.29 0.41
33 ch2nh2 c n h -1 1 1 4 482.276 0.79 1.30 2.18
34 bhf2 b h f -1 1 1 2 410.973 -0.84 -0.20 -0.11
35 h2o h o -1 2 1 232.974 -3.07 -3.06 -2.86
36 hf h f -1 1 1 141.640 -1.96 -1.96 -1.90
37 ch2ch c h -1 2 3 446.081 0.60 0.90 1.86
38 oh o h -1 1 1 107.208 -1.06 -1.06 -0.97
39 propyne c h -1 3 4 705.605 0.03 0.76 2.44
40 acetaldehyde c o h -1 2 1 4 677.864 -0.23 0.93 1.93
41 allene c h -1 3 4 704.100 3.00 3.66 5.51
42 sif4 si f -1 1 4 577.780 -12.66 -11.27 -10.62
43 bf3 b f -1 1 3 470.973 -1.20 -0.75 -0.35
44 c2h3f c f h -1 2 1 3 573.892 1.41 2.24 3.11
45 oxirane c o h -1 2 1 4 651.526 2.80 3.94 4.78
46 ch2f2 c f h -1 1 2 2 437.668 0.72 1.50 1.63
47 alf3 al f -1 1 3 430.967 -11.24 -10.69 -9.91
48 bef2 be f -1 1 2 309.099 -2.96 -2.75 -2.42
49 ch2c c h -1 2 2 359.934 0.17 0.30 1.24
50 n2h4 h n -1 4 2 438.281 -0.87 -0.34 0.38
51 ch2nh c n h -1 1 1 3 439.441 -0.41 -0.12 0.73
52 alf al f -1 1 1 163.780 -3.24 -3.24 -2.71
53 acetic c o h -1 2 2 4 804.017 -0.32 1.47 2.55
54 c2h2 c h -1 2 2 405.525 -0.73 -0.54 0.22
55 h2co h c o -1 2 1 1 374.658 -0.08 0.18 0.63
56 h2cn h c n -1 2 1 1 343.749 1.74 1.87 2.60
57 bf b f -1 1 1 182.517 -0.54 -0.54 -0.27
58 becl2 be cl -1 1 2 225.274 0.67 1.29 3.07
59 t-hcoh c o h -1 1 1 2 322.477 -0.88 -0.72 -0.19
60 alcl3 al cl -1 1 3 312.651 -6.26 -4.36 -0.21
61 c-hcoh c o h -1 1 1 2 317.647 -0.73 -0.57 -0.02
62 alcl al cl -1 1 1 122.618 -1.50 -1.48 0.65
63 ketene c o h -1 2 1 2 533.462 5.19 5.63 6.72
64 sif si f -1 1 1 142.710 -0.56 -0.55 -0.09
65 formic c o h -1 1 2 2 501.899 0.88 1.53 2.11
66 hcnh c n h -1 1 1 2 336.249 2.31 2.43 3.16
67 glyoxal c o h -1 2 2 2 635.101 1.10 2.37 3.33
68 hcof c o f h -1 1 1 1 1 403.743 2.31 2.73 3.13
69 nh2cl n cl h -1 1 1 2 248.059 0.22 0.49 1.41
70 cf4 c f -1 1 4 478.760 2.19 2.82 3.39
71 hccf c f h -1 2 1 1 398.472 3.75 4.08 4.80
72 hcn h c n -1 1 1 1 313.418 -0.84 -0.74 -0.24
73 hnc h c n -1 1 1 1 298.203 0.77 0.85 1.44
74 cch c h -1 2 1 266.163 -1.35 -1.24 -0.57
75 hco h c o -1 1 1 1 279.422 2.30 2.43 2.79
76 co c o -1 1 1 259.727 -0.83 -0.83 -0.51
77 oxirene c o h -1 2 1 2 456.072 3.40 4.09 4.85
78 f2co c o f -1 1 1 2 420.636 4.64 5.00 5.60
79 hocn c o n h -1 1 1 1 1 410.066 2.06 2.44 3.14
80 hooh h o -1 2 2 269.089 -2.08 -1.85 -1.58
81 t-n2h2 h n -1 2 2 296.534 -0.14 -0.02 0.61
82 hnco c o n h -1 1 1 1 1 434.737 5.95 6.25 7.06
83 c-n2h2 h n -1 2 2 291.135 -0.05 0.05 0.71
84 cf2 c f -1 1 2 258.782 2.66 2.74 3.13
85 co2 c o -1 1 2 390.141 4.49 4.62 5.19
86 fccf c f -1 2 2 386.087 7.76 8.23 8.92
87 dioxirane c o h -1 1 2 2 410.029 1.64 2.23 2.73
88 cf c f -1 1 1 132.721 2.99 2.99 3.21
89 ssh s h -1 2 1 165.128 4.38 4.61 6.53
90 hocl h o cl -1 1 1 1 166.229 -0.15 -0.05 0.56
91 nccn n c -1 2 2 502.037 3.04 3.45 4.90
92 n2 n -1 2 228.485 -1.10 -1.10 -0.79
93 n2h n h -1 2 1 224.864 3.28 3.31 3.80
94 ocs o c s -1 1 1 1 335.747 6.36 6.55 7.91
95 sio si o -1 1 1 193.052 -3.94 -3.94 -3.25
96 clcn cl c n -1 1 1 1 285.447 2.90 3.28 4.45
97 hoo h o -1 1 2 175.533 2.91 2.96 3.23
98 hcno c o n h -1 1 1 1 1 364.971 7.19 7.46 8.27
99 honc c o n h -1 1 1 1 1 350.149 3.45 3.90 4.60
100 hno h n o -1 1 1 1 205.890 -0.36 -0.30 0.06
101 hof h o f -1 1 1 1 158.653 -0.73 -0.64 -0.47
102 c-hono h n o -1 1 1 2 312.219 2.34 2.58 3.19
103 t-hono h n o -1 1 1 2 312.649 2.14 2.36 2.97
104 cs2 c s -1 1 2 280.778 7.07 7.39 10.02
105 hnnn h n -1 1 3 331.785 7.47 7.75 8.62
106 cs c s -1 1 1 172.218 -0.57 -0.57 0.43
107 cn c n -1 1 1 181.350 -2.00 -2.00 -1.58
108 so3 s o -1 1 3 346.943 0.42 0.96 2.48
109 ccl2 c cl -1 1 2 177.357 3.47 3.71 5.87
110 bn3pi b n -1 1 1 105.815 2.32 2.32 2.85
111 so2 s o -1 1 2 260.621 -0.51 -0.33 0.70
112 no n o -1 1 1 152.745 2.40 2.40 2.64
113 so s o -1 1 1 126.465 3.85 3.85 4.38
114 n2o n o -1 2 1 270.849 6.79 6.95 7.52
115 c-hooo h o -1 1 3 233.089 3.16 3.50 3.86
116 s2 s -1 2 104.251 5.82 5.83 7.48
117 p4 p -1 4 290.578 15.62 15.68 26.82
118 cl2 cl -1 2 59.750 2.04 2.06 3.21
119 o2 o -1 2 120.824 5.81 5.81 5.99
120 f2 f -1 2 39.042 -0.69 -0.69 -0.59
121 t-hooo h o -1 1 3 233.297 2.31 2.62 3.00
122 s2o s o -1 2 1 208.781 2.29 2.56 4.87
123 p2 p -1 2 117.593 0.39 0.40 2.64
124 clf cl f -1 1 1 62.800 1.75 1.76 2.08
125 no2 n o -1 1 2 227.882 7.76 7.84 8.37
126 clo cl o -1 1 1 65.447 4.08 4.09 4.54
127 s3 s -1 3 168.364 4.40 4.85 8.85
128 cl2o cl o -1 2 1 101.457 1.91 2.15 3.75
129 s4-c2v s -1 4 234.348 4.36 5.43 12.94
130 of o f -1 1 1 53.075 3.29 3.29 3.42
131 c2 c -1 2 147.023 -22.53 -22.53 -21.94
132 oclo o cl -1 2 1 128.120 5.43 5.64 6.51
133 f2o f o -1 2 1 93.780 2.22 2.35 2.56
134 b2 b -1 2 67.459 -3.98 -3.98 -2.99
135 fo2 f o -1 1 2 134.721 3.10 3.31 3.53
136 cloo cl o -1 1 2 126.385 4.07 4.43 5.03
137 foof f o -1 2 2 152.369 3.28 3.70 3.98
138 o3 o -1 3 147.428 -3.55 -3.48 -3.05
139 bn b n -1 1 1 105.239 -13.96 -13.95 -13.42
140 be2 be -1 2 2.669 1.57 1.78 3.85
MD 0.33 0.69 1.60
MAD 2.90 2.91 3.33
RMSD 4.27 4.25 4.99