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W4-11 results

Density functional: revPBE

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 -3.87 -3.87 -3.70
2 alh3 al h -1 1 3 213.169 -11.70 -11.29 -9.97
3 alh al h -1 1 1 73.570 -5.27 -5.26 -4.51
4 sih4 si h -1 1 4 324.945 -15.62 -14.39 -12.61
5 bh3 b h -1 1 3 281.287 -7.24 -6.84 -5.75
6 bh b h -1 1 1 84.995 -5.07 -5.07 -4.56
7 ch2-trip c h -1 1 2 190.745 -0.00 0.10 0.91
8 sih si h -1 1 1 73.921 -3.01 -3.01 -2.28
9 si2h6 si h -1 2 6 535.885 -25.31 -22.15 -17.60
10 ch3 c h -1 1 3 307.870 -3.83 -3.63 -2.29
11 ch4 c h -1 1 4 420.420 -8.61 -8.33 -6.45
12 b2h6 b h -1 2 6 607.023 -13.79 -11.17 -7.76
13 sih3f si h f -1 1 3 1 382.753 -18.53 -16.91 -15.39
14 ph3 p h -1 1 3 242.267 -7.56 -7.16 -5.19
15 c2h6 c h -1 2 6 713.080 -14.07 -11.82 -8.32
16 propane c h -1 3 8 1007.909 -20.64 -15.65 -10.46
17 ch2-sing c h -1 1 2 181.456 -6.31 -6.27 -5.38
18 ch c h -1 1 1 84.221 -1.14 -1.14 -0.68
19 h2s h s -1 2 1 183.913 -5.85 -5.75 -4.45
20 hs h s -1 1 1 87.731 -1.65 -1.64 -1.02
21 c2h5f c h f -1 2 5 1 721.502 -12.56 -9.47 -6.55
22 ch3nh2 c n h -1 1 1 5 582.301 -8.59 -6.91 -3.89
23 ch3f c f h -1 1 1 3 422.959 -6.73 -5.58 -4.39
24 propene c h -1 3 6 861.578 -13.13 -10.07 -5.02
25 nh3 n h -1 1 3 298.018 -3.93 -3.86 -2.52
26 ethanol c o h -1 2 1 6 811.241 -15.80 -12.06 -8.51
27 ch3nh c n h -1 1 1 4 474.629 -1.75 -0.62 2.11
28 c2h4 c h -1 2 4 564.095 -7.81 -6.72 -3.71
29 methanol c o h -1 1 1 4 513.501 -9.50 -8.01 -6.12
30 hcl h cl -1 1 1 107.499 -3.48 -3.48 -2.92
31 nh2 n h -1 1 2 182.591 1.16 1.18 2.01
32 nh n h -1 1 1 83.096 3.27 3.27 3.63
33 ch2nh2 c n h -1 1 1 4 482.276 -1.75 -0.66 2.11
34 bhf2 b h f -1 1 1 2 410.973 -8.62 -7.48 -6.84
35 h2o h o -1 2 1 232.974 -5.74 -5.73 -5.08
36 hf h f -1 1 1 141.640 -3.86 -3.86 -3.65
37 ch2ch c h -1 2 3 446.081 -1.43 -0.78 1.73
38 oh o h -1 1 1 107.208 -0.71 -0.71 -0.43
39 propyne c h -1 3 4 705.605 -7.27 -5.85 -1.66
40 acetaldehyde c o h -1 2 1 4 677.864 -5.97 -3.76 -0.44
41 allene c h -1 3 4 704.100 -2.89 -1.59 2.87
42 sif4 si f -1 1 4 577.780 -31.23 -28.99 -27.38
43 bf3 b f -1 1 3 470.973 -11.03 -10.14 -9.02
44 c2h3f c f h -1 2 1 3 573.892 -4.50 -2.90 -0.22
45 oxirane c o h -1 2 1 4 651.526 -4.97 -2.65 0.20
46 ch2f2 c f h -1 1 2 2 437.668 -5.29 -3.72 -2.73
47 alf3 al f -1 1 3 430.967 -20.64 -19.81 -18.54
48 bef2 be f -1 1 2 309.099 -5.47 -5.17 -4.36
49 ch2c c h -1 2 2 359.934 -2.05 -1.73 0.56
50 n2h4 h n -1 4 2 438.281 -1.76 -0.65 1.93
51 ch2nh c n h -1 1 1 3 439.441 -1.55 -0.90 1.53
52 alf al f -1 1 1 163.780 -7.17 -7.16 -6.42
53 acetic c o h -1 2 2 4 804.017 -7.36 -4.19 -0.29
54 c2h2 c h -1 2 2 405.525 -3.59 -3.17 -1.33
55 h2co h c o -1 2 1 1 374.658 -1.31 -0.74 0.64
56 h2cn h c n -1 2 1 1 343.749 4.04 4.35 6.30
57 bf b f -1 1 1 182.517 -3.16 -3.16 -2.60
58 becl2 be cl -1 1 2 225.274 -4.14 -3.33 -0.90
59 t-hcoh c o h -1 1 1 2 322.477 -2.69 -2.36 -0.83
60 alcl3 al cl -1 1 3 312.651 -18.66 -16.20 -12.34
61 c-hcoh c o h -1 1 1 2 317.647 -2.07 -1.70 -0.15
62 alcl al cl -1 1 1 122.618 -6.43 -6.39 -4.50
63 ketene c o h -1 2 1 2 533.462 4.30 5.17 7.90
64 sif si f -1 1 1 142.710 -3.38 -3.38 -2.61
65 formic c o h -1 1 2 2 501.899 -0.85 0.42 2.36
66 hcnh c n h -1 1 1 2 336.249 5.21 5.48 7.41
67 glyoxal c o h -1 2 2 2 635.101 1.12 3.44 6.38
68 hcof c o f h -1 1 1 1 1 403.743 1.90 2.75 4.03
69 nh2cl n cl h -1 1 1 2 248.059 -0.38 0.19 2.38
70 cf4 c f -1 1 4 478.760 -5.53 -4.18 -2.37
71 hccf c f h -1 2 1 1 398.472 1.78 2.40 4.17
72 hcn h c n -1 1 1 1 313.418 1.65 1.86 3.12
73 hnc h c n -1 1 1 1 298.203 1.79 1.96 3.42
74 cch c h -1 2 1 266.163 0.46 0.69 2.19
75 hco h c o -1 1 1 1 279.422 4.72 4.98 5.95
76 co c o -1 1 1 259.727 -0.31 -0.31 0.40
77 oxirene c o h -1 2 1 2 456.072 2.87 4.11 6.33
78 f2co c o f -1 1 1 2 420.636 3.47 4.22 5.85
79 hocn c o n h -1 1 1 1 1 410.066 4.73 5.42 7.29
80 hooh h o -1 2 2 269.089 -0.40 0.08 1.09
81 t-n2h2 h n -1 2 2 296.534 5.13 5.37 7.24
82 hnco c o n h -1 1 1 1 1 434.737 10.10 10.67 12.74
83 c-n2h2 h n -1 2 2 291.135 5.78 6.03 7.95
84 cf2 c f -1 1 2 258.782 2.68 2.85 3.88
85 co2 c o -1 1 2 390.141 8.09 8.35 9.71
86 fccf c f -1 2 2 386.087 6.54 7.36 9.07
87 dioxirane c o h -1 1 2 2 410.029 3.59 4.82 6.51
88 cf c f -1 1 1 132.721 5.03 5.04 5.57
89 ssh s h -1 2 1 165.128 0.90 1.32 3.95
90 hocl h o cl -1 1 1 1 166.229 -0.36 -0.16 1.20
91 nccn n c -1 2 2 502.037 12.81 13.61 16.63
92 n2 n -1 2 228.485 5.23 5.23 5.99
93 n2h n h -1 2 1 224.864 11.25 11.32 12.65
94 ocs o c s -1 1 1 1 335.747 8.04 8.40 10.70
95 sio si o -1 1 1 193.052 -4.88 -4.88 -3.84
96 clcn cl c n -1 1 1 1 285.447 6.55 7.20 9.36
97 hoo h o -1 1 2 175.533 8.42 8.55 9.36
98 hcno c o n h -1 1 1 1 1 364.971 16.22 16.78 18.80
99 honc c o n h -1 1 1 1 1 350.149 7.70 8.49 10.45
100 hno h n o -1 1 1 1 205.890 6.24 6.37 7.41
101 hof h o f -1 1 1 1 158.653 3.45 3.65 4.25
102 c-hono h n o -1 1 1 2 312.219 13.31 13.83 15.60
103 t-hono h n o -1 1 1 2 312.649 13.74 14.15 15.93
104 cs2 c s -1 1 2 280.778 6.96 7.49 11.06
105 hnnn h n -1 1 3 331.785 22.03 22.57 24.92
106 cs c s -1 1 1 172.218 0.06 0.06 1.58
107 cn c n -1 1 1 181.350 7.34 7.34 8.27
108 so3 s o -1 1 3 346.943 3.49 4.53 7.51
109 ccl2 c cl -1 1 2 177.357 5.30 5.73 9.00
110 bn3pi b n -1 1 1 105.815 10.06 10.06 11.08
111 so2 s o -1 1 2 260.621 2.93 3.29 5.21
112 no n o -1 1 1 152.745 10.03 10.03 10.62
113 so s o -1 1 1 126.465 6.56 6.56 7.52
114 n2o n o -1 2 1 270.849 22.24 22.56 24.05
115 c-hooo h o -1 1 3 233.089 19.19 19.90 21.13
116 s2 s -1 2 104.251 4.85 4.86 6.80
117 p4 p -1 4 290.578 1.22 1.34 12.84
118 cl2 cl -1 2 59.750 0.57 0.60 2.19
119 o2 o -1 2 120.824 13.49 13.49 13.96
120 f2 f -1 2 39.042 6.82 6.83 7.13
121 t-hooo h o -1 1 3 233.297 20.32 20.91 22.15
122 s2o s o -1 2 1 208.781 5.25 5.73 8.85
123 p2 p -1 2 117.593 -1.95 -1.94 0.37
124 clf cl f -1 1 1 62.800 2.82 2.83 3.50
125 no2 n o -1 1 2 227.882 24.22 24.40 25.78
126 clo cl o -1 1 1 65.447 8.60 8.61 9.48
127 s3 s -1 3 168.364 4.91 5.62 10.20
128 cl2o cl o -1 2 1 101.457 5.38 5.81 8.37
129 s4-c2v s -1 4 234.348 6.71 8.46 16.96
130 of o f -1 1 1 53.075 11.30 11.30 11.67
131 c2 c -1 2 147.023 -11.38 -11.38 -10.23
132 oclo o cl -1 2 1 128.120 17.00 17.38 19.15
133 f2o f o -1 2 1 93.780 15.50 15.77 16.46
134 b2 b -1 2 67.459 4.13 4.13 5.56
135 fo2 f o -1 1 2 134.721 25.07 25.46 26.20
136 cloo cl o -1 1 2 126.385 21.34 21.95 23.26
137 foof f o -1 2 2 152.369 32.41 33.19 34.25
138 o3 o -1 3 147.428 20.15 20.31 21.44
139 bn b n -1 1 1 105.239 -1.49 -1.49 -0.47
140 be2 be -1 2 2.669 5.16 5.54 8.13
MD 0.71 1.39 3.27
MAD 7.52 7.27 7.57
RMSD 10.06 9.75 10.09