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W4-11 results

Density functional: MPWB1K

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 -2.19 -2.19 -2.17
2 alh3 al h -1 1 3 213.169 -2.14 -2.01 -1.73
3 alh al h -1 1 1 73.570 -1.82 -1.82 -1.64
4 sih4 si h -1 1 4 324.945 -1.77 -1.40 -1.18
5 bh3 b h -1 1 3 281.287 0.22 0.31 0.44
6 bh b h -1 1 1 84.995 -3.00 -3.00 -2.91
7 ch2-trip c h -1 1 2 190.745 -0.16 -0.14 -0.04
8 sih si h -1 1 1 73.921 -0.92 -0.92 -0.76
9 si2h6 si h -1 2 6 535.885 -1.41 -0.33 0.91
10 ch3 c h -1 1 3 307.870 -1.08 -1.04 -0.88
11 ch4 c h -1 1 4 420.420 -1.28 -1.22 -1.00
12 b2h6 b h -1 2 6 607.023 4.93 5.63 5.95
13 sih3f si h f -1 1 3 1 382.753 -5.21 -4.64 -4.57
14 ph3 p h -1 1 3 242.267 -0.04 0.05 0.37
15 c2h6 c h -1 2 6 713.080 -0.98 -0.35 -0.12
16 propane c h -1 3 8 1007.909 -1.46 0.04 0.23
17 ch2-sing c h -1 1 2 181.456 -4.78 -4.77 -4.65
18 ch c h -1 1 1 84.221 -2.45 -2.45 -2.38
19 h2s h s -1 2 1 183.913 -0.89 -0.87 -0.65
20 hs h s -1 1 1 87.731 -0.07 -0.07 0.04
21 c2h5f c h f -1 2 5 1 721.502 -2.85 -1.93 -1.93
22 ch3nh2 c n h -1 1 1 5 582.301 -4.01 -3.55 -3.34
23 ch3f c f h -1 1 1 3 422.959 -2.84 -2.51 -2.52
24 propene c h -1 3 6 861.578 -2.02 -1.12 -0.62
25 nh3 n h -1 1 3 298.018 -4.83 -4.81 -4.65
26 ethanol c o h -1 2 1 6 811.241 -5.51 -4.40 -4.36
27 ch3nh c n h -1 1 1 4 474.629 -2.02 -1.74 -1.47
28 c2h4 c h -1 2 4 564.095 -2.41 -2.12 -1.76
29 methanol c o h -1 1 1 4 513.501 -5.30 -4.89 -4.83
30 hcl h cl -1 1 1 107.499 -0.95 -0.94 -0.85
31 nh2 n h -1 1 2 182.591 -3.58 -3.58 -3.47
32 nh n h -1 1 1 83.096 -1.46 -1.46 -1.41
33 ch2nh2 c n h -1 1 1 4 482.276 -2.24 -1.95 -1.67
34 bhf2 b h f -1 1 1 2 410.973 -3.95 -3.59 -3.65
35 h2o h o -1 2 1 232.974 -6.62 -6.61 -6.54
36 hf h f -1 1 1 141.640 -4.76 -4.76 -4.74
37 ch2ch c h -1 2 3 446.081 -1.53 -1.36 -1.02
38 oh o h -1 1 1 107.208 -3.29 -3.29 -3.25
39 propyne c h -1 3 4 705.605 -3.26 -2.85 -2.23
40 acetaldehyde c o h -1 2 1 4 677.864 -5.57 -4.91 -4.67
41 allene c h -1 3 4 704.100 -1.21 -0.83 -0.13
42 sif4 si f -1 1 4 577.780 -16.90 -16.11 -16.04
43 bf3 b f -1 1 3 470.973 -6.11 -5.85 -5.76
44 c2h3f c f h -1 2 1 3 573.892 -3.25 -2.78 -2.55
45 oxirane c o h -1 2 1 4 651.526 -2.13 -1.49 -1.32
46 ch2f2 c f h -1 1 2 2 437.668 -4.34 -3.90 -3.98
47 alf3 al f -1 1 3 430.967 -16.10 -15.79 -15.53
48 bef2 be f -1 1 2 309.099 -7.63 -7.52 -7.41
49 ch2c c h -1 2 2 359.934 -3.34 -3.26 -2.90
50 n2h4 h n -1 4 2 438.281 -6.98 -6.68 -6.48
51 ch2nh c n h -1 1 1 3 439.441 -5.85 -5.69 -5.39
52 alf al f -1 1 1 163.780 -5.84 -5.84 -5.62
53 acetic c o h -1 2 2 4 804.017 -8.81 -7.79 -7.60
54 c2h2 c h -1 2 2 405.525 -4.99 -4.88 -4.59
55 h2co h c o -1 2 1 1 374.658 -6.52 -6.37 -6.23
56 h2cn h c n -1 2 1 1 343.749 -3.91 -3.83 -3.56
57 bf b f -1 1 1 182.517 -3.55 -3.55 -3.44
58 becl2 be cl -1 1 2 225.274 1.86 2.22 2.97
59 t-hcoh c o h -1 1 1 2 322.477 -6.63 -6.54 -6.35
60 alcl3 al cl -1 1 3 312.651 -2.89 -1.81 0.04
61 c-hcoh c o h -1 1 1 2 317.647 -6.71 -6.62 -6.42
62 alcl al cl -1 1 1 122.618 -1.31 -1.30 -0.34
63 ketene c o h -1 2 1 2 533.462 -3.93 -3.67 -3.29
64 sif si f -1 1 1 142.710 -3.62 -3.62 -3.43
65 formic c o h -1 1 2 2 501.899 -9.11 -8.74 -8.60
66 hcnh c n h -1 1 1 2 336.249 -4.78 -4.71 -4.43
67 glyoxal c o h -1 2 2 2 635.101 -11.73 -11.01 -10.79
68 hcof c o f h -1 1 1 1 1 403.743 -7.41 -7.17 -7.07
69 nh2cl n cl h -1 1 1 2 248.059 -4.49 -4.33 -4.00
70 cf4 c f -1 1 4 478.760 -7.03 -6.67 -6.53
71 hccf c f h -1 2 1 1 398.472 -4.16 -3.97 -3.72
72 hcn h c n -1 1 1 1 313.418 -9.01 -8.95 -8.76
73 hnc h c n -1 1 1 1 298.203 -6.33 -6.28 -6.05
74 cch c h -1 2 1 266.163 -6.27 -6.21 -5.95
75 hco h c o -1 1 1 1 279.422 -5.53 -5.46 -5.33
76 co c o -1 1 1 259.727 -8.26 -8.26 -8.13
77 oxirene c o h -1 2 1 2 456.072 -6.88 -6.49 -6.28
78 f2co c o f -1 1 1 2 420.636 -7.35 -7.15 -6.96
79 hocn c o n h -1 1 1 1 1 410.066 -10.14 -9.93 -9.70
80 hooh h o -1 2 2 269.089 -12.48 -12.35 -12.28
81 t-n2h2 h n -1 2 2 296.534 -10.29 -10.22 -9.99
82 hnco c o n h -1 1 1 1 1 434.737 -7.05 -6.89 -6.60
83 c-n2h2 h n -1 2 2 291.135 -10.51 -10.46 -10.21
84 cf2 c f -1 1 2 258.782 -5.92 -5.88 -5.73
85 co2 c o -1 1 2 390.141 -8.88 -8.81 -8.59
86 fccf c f -1 2 2 386.087 -3.77 -3.51 -3.29
87 dioxirane c o h -1 1 2 2 410.029 -11.51 -11.18 -11.07
88 cf c f -1 1 1 132.721 -2.32 -2.32 -2.23
89 ssh s h -1 2 1 165.128 1.48 1.61 2.41
90 hocl h o cl -1 1 1 1 166.229 -6.59 -6.53 -6.30
91 nccn n c -1 2 2 502.037 -15.07 -14.84 -14.28
92 n2 n -1 2 228.485 -12.01 -12.01 -11.88
93 n2h n h -1 2 1 224.864 -7.44 -7.42 -7.23
94 ocs o c s -1 1 1 1 335.747 -4.79 -4.68 -4.13
95 sio si o -1 1 1 193.052 -11.48 -11.47 -11.18
96 clcn cl c n -1 1 1 1 285.447 -7.00 -6.78 -6.34
97 hoo h o -1 1 2 175.533 -8.00 -7.97 -7.87
98 hcno c o n h -1 1 1 1 1 364.971 -9.85 -9.69 -9.40
99 honc c o n h -1 1 1 1 1 350.149 -9.71 -9.46 -9.23
100 hno h n o -1 1 1 1 205.890 -12.37 -12.34 -12.20
101 hof h o f -1 1 1 1 158.653 -11.54 -11.49 -11.44
102 c-hono h n o -1 1 1 2 312.219 -16.20 -16.06 -15.85
103 t-hono h n o -1 1 1 2 312.649 -16.83 -16.70 -16.49
104 cs2 c s -1 1 2 280.778 -1.97 -1.79 -0.65
105 hnnn h n -1 1 3 331.785 -12.32 -12.16 -11.84
106 cs c s -1 1 1 172.218 -6.89 -6.89 -6.47
107 cn c n -1 1 1 181.350 -13.25 -13.25 -13.08
108 so3 s o -1 1 3 346.943 -17.93 -17.62 -17.07
109 ccl2 c cl -1 1 2 177.357 -2.63 -2.50 -1.59
110 bn3pi b n -1 1 1 105.815 -4.08 -4.08 -3.86
111 so2 s o -1 1 2 260.621 -15.54 -15.44 -15.04
112 no n o -1 1 1 152.745 -9.05 -9.05 -8.96
113 so s o -1 1 1 126.465 -4.26 -4.26 -4.04
114 n2o n o -1 2 1 270.849 -14.26 -14.17 -13.96
115 c-hooo h o -1 1 3 233.089 -18.69 -18.50 -18.41
116 s2 s -1 2 104.251 1.53 1.53 2.25
117 p4 p -1 4 290.578 9.51 9.54 14.52
118 cl2 cl -1 2 59.750 -0.63 -0.62 -0.12
119 o2 o -1 2 120.824 -6.16 -6.16 -6.08
120 f2 f -1 2 39.042 -12.40 -12.40 -12.36
121 t-hooo h o -1 1 3 233.297 -20.81 -20.64 -20.53
122 s2o s o -1 2 1 208.781 -10.91 -10.76 -9.79
123 p2 p -1 2 117.593 -5.42 -5.42 -4.42
124 clf cl f -1 1 1 62.800 -4.46 -4.46 -4.33
125 no2 n o -1 1 2 227.882 -13.92 -13.87 -13.67
126 clo cl o -1 1 1 65.447 -3.72 -3.72 -3.53
127 s3 s -1 3 168.364 -5.72 -5.47 -3.71
128 cl2o cl o -1 2 1 101.457 -8.35 -8.21 -7.55
129 s4-c2v s -1 4 234.348 -11.15 -10.54 -7.21
130 of o f -1 1 1 53.075 -7.35 -7.34 -7.29
131 c2 c -1 2 147.023 -37.21 -37.21 -36.96
132 oclo o cl -1 2 1 128.120 -12.39 -12.28 -11.95
133 f2o f o -1 2 1 93.780 -16.94 -16.87 -16.80
134 b2 b -1 2 67.459 -10.32 -10.32 -9.90
135 fo2 f o -1 1 2 134.721 -19.70 -19.58 -19.53
136 cloo cl o -1 1 2 126.385 -13.69 -13.49 -13.29
137 foof f o -1 2 2 152.369 -30.22 -29.98 -29.93
138 o3 o -1 3 147.428 -32.67 -32.63 -32.47
139 bn b n -1 1 1 105.239 -28.63 -28.63 -28.41
140 be2 be -1 2 2.669 0.27 0.39 1.28
MD -6.98 -6.78 -6.44
MAD 7.26 7.08 6.89
RMSD 9.68 9.56 9.42