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W4-11 results

Density functional: PBE0

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 -4.99 -4.99 -4.94
2 alh3 al h -1 1 3 213.169 -7.89 -7.75 -7.31
3 alh al h -1 1 1 73.570 -4.73 -4.73 -4.48
4 sih4 si h -1 1 4 324.945 -9.20 -8.85 -8.26
5 bh3 b h -1 1 3 281.287 -2.09 -2.01 -1.67
6 bh b h -1 1 1 84.995 -4.48 -4.48 -4.33
7 ch2-trip c h -1 1 2 190.745 3.01 3.03 3.26
8 sih si h -1 1 1 73.921 -2.47 -2.47 -2.24
9 si2h6 si h -1 2 6 535.885 -12.30 -11.22 -9.47
10 ch3 c h -1 1 3 307.870 0.61 0.65 1.03
11 ch4 c h -1 1 4 420.420 -2.59 -2.54 -2.01
12 b2h6 b h -1 2 6 607.023 0.65 1.34 2.45
13 sih3f si h f -1 1 3 1 382.753 -11.73 -11.16 -10.73
14 ph3 p h -1 1 3 242.267 -4.60 -4.52 -3.90
15 c2h6 c h -1 2 6 713.080 -0.90 -0.25 0.77
16 propane c h -1 3 8 1007.909 0.09 1.69 3.21
17 ch2-sing c h -1 1 2 181.456 -5.18 -5.17 -4.92
18 ch c h -1 1 1 84.221 -1.33 -1.33 -1.20
19 h2s h s -1 2 1 183.913 -3.84 -3.82 -3.42
20 hs h s -1 1 1 87.731 -0.90 -0.90 -0.71
21 c2h5f c h f -1 2 5 1 721.502 -0.52 0.44 1.24
22 ch3nh2 c n h -1 1 1 5 582.301 -0.86 -0.40 0.47
23 ch3f c f h -1 1 1 3 422.959 -2.08 -1.78 -1.44
24 propene c h -1 3 6 861.578 1.79 2.77 4.29
25 nh3 n h -1 1 3 298.018 -3.00 -2.98 -2.63
26 ethanol c o h -1 2 1 6 811.241 -2.34 -1.18 -0.17
27 ch3nh c n h -1 1 1 4 474.629 3.52 3.79 4.60
28 c2h4 c h -1 2 4 564.095 -0.21 0.10 0.98
29 methanol c o h -1 1 1 4 513.501 -3.61 -3.23 -2.66
30 hcl h cl -1 1 1 107.499 -2.48 -2.48 -2.31
31 nh2 n h -1 1 2 182.591 0.40 0.41 0.63
32 nh n h -1 1 1 83.096 2.02 2.02 2.12
33 ch2nh2 c n h -1 1 1 4 482.276 3.72 4.01 4.82
34 bhf2 b h f -1 1 1 2 410.973 -3.41 -3.07 -2.88
35 h2o h o -1 2 1 232.974 -6.09 -6.09 -5.92
36 hf h f -1 1 1 141.640 -4.93 -4.93 -4.88
37 ch2ch c h -1 2 3 446.081 3.73 3.91 4.65
38 oh o h -1 1 1 107.208 -1.64 -1.64 -1.57
39 propyne c h -1 3 4 705.605 2.23 2.70 3.98
40 acetaldehyde c o h -1 2 1 4 677.864 0.42 1.13 2.07
41 allene c h -1 3 4 704.100 5.31 5.76 7.12
42 sif4 si f -1 1 4 577.780 -21.24 -20.50 -19.97
43 bf3 b f -1 1 3 470.973 -4.55 -4.32 -3.95
44 c2h3f c f h -1 2 1 3 573.892 1.53 2.03 2.80
45 oxirane c o h -1 2 1 4 651.526 2.76 3.39 4.27
46 ch2f2 c f h -1 1 2 2 437.668 -1.33 -0.93 -0.62
47 alf3 al f -1 1 3 430.967 -17.42 -17.10 -16.67
48 bef2 be f -1 1 2 309.099 -4.55 -4.44 -4.20
49 ch2c c h -1 2 2 359.934 -0.00 0.06 0.76
50 n2h4 h n -1 4 2 438.281 -0.10 0.19 0.93
51 ch2nh c n h -1 1 1 3 439.441 -0.39 -0.23 0.49
52 alf al f -1 1 1 163.780 -7.09 -7.09 -6.82
53 acetic c o h -1 2 2 4 804.017 0.25 1.36 2.41
54 c2h2 c h -1 2 2 405.525 -1.18 -1.06 -0.50
55 h2co h c o -1 2 1 1 374.658 -2.22 -2.09 -1.68
56 h2cn h c n -1 2 1 1 343.749 3.27 3.33 3.91
57 bf b f -1 1 1 182.517 -2.88 -2.88 -2.71
58 becl2 be cl -1 1 2 225.274 2.33 2.66 3.59
59 t-hcoh c o h -1 1 1 2 322.477 -2.98 -2.89 -2.45
60 alcl3 al cl -1 1 3 312.651 -7.15 -6.15 -4.39
61 c-hcoh c o h -1 1 1 2 317.647 -2.89 -2.81 -2.36
62 alcl al cl -1 1 1 122.618 -3.78 -3.76 -2.96
63 ketene c o h -1 2 1 2 533.462 4.67 4.97 5.77
64 sif si f -1 1 1 142.710 -3.80 -3.80 -3.54
65 formic c o h -1 1 2 2 501.899 -1.32 -0.98 -0.40
66 hcnh c n h -1 1 1 2 336.249 3.33 3.40 3.96
67 glyoxal c o h -1 2 2 2 635.101 0.16 0.89 1.78
68 hcof c o f h -1 1 1 1 1 403.743 -0.29 -0.08 0.32
69 nh2cl n cl h -1 1 1 2 248.059 -0.46 -0.32 0.36
70 cf4 c f -1 1 4 478.760 -0.06 0.26 0.85
71 hccf c f h -1 2 1 1 398.472 2.45 2.65 3.18
72 hcn h c n -1 1 1 1 313.418 -2.35 -2.30 -1.92
73 hnc h c n -1 1 1 1 298.203 -0.77 -0.73 -0.29
74 cch c h -1 2 1 266.163 0.47 0.52 0.99
75 hco h c o -1 1 1 1 279.422 1.11 1.17 1.46
76 co c o -1 1 1 259.727 -4.24 -4.24 -4.03
77 oxirene c o h -1 2 1 2 456.072 1.76 2.14 2.80
78 f2co c o f -1 1 1 2 420.636 1.79 1.97 2.48
79 hocn c o n h -1 1 1 1 1 410.066 0.33 0.54 1.10
80 hooh h o -1 2 2 269.089 -5.97 -5.85 -5.56
81 t-n2h2 h n -1 2 2 296.534 -0.90 -0.83 -0.31
82 hnco c o n h -1 1 1 1 1 434.737 4.76 4.95 5.55
83 c-n2h2 h n -1 2 2 291.135 -0.84 -0.79 -0.25
84 cf2 c f -1 1 2 258.782 -0.50 -0.46 -0.16
85 co2 c o -1 1 2 390.141 1.45 1.51 1.93
86 fccf c f -1 2 2 386.087 5.55 5.82 6.34
87 dioxirane c o h -1 1 2 2 410.029 -1.81 -1.51 -0.99
88 cf c f -1 1 1 132.721 2.00 2.00 2.16
89 ssh s h -1 2 1 165.128 1.22 1.34 2.30
90 hocl h o cl -1 1 1 1 166.229 -3.24 -3.19 -2.77
91 nccn n c -1 2 2 502.037 2.88 3.14 4.13
92 n2 n -1 2 228.485 -3.43 -3.43 -3.21
93 n2h n h -1 2 1 224.864 3.29 3.30 3.68
94 ocs o c s -1 1 1 1 335.747 2.75 2.85 3.64
95 sio si o -1 1 1 193.052 -9.99 -9.99 -9.63
96 clcn cl c n -1 1 1 1 285.447 2.05 2.25 2.99
97 hoo h o -1 1 2 175.533 0.34 0.37 0.60
98 hcno c o n h -1 1 1 1 1 364.971 5.58 5.75 6.35
99 honc c o n h -1 1 1 1 1 350.149 1.40 1.64 2.23
100 hno h n o -1 1 1 1 205.890 -3.22 -3.19 -2.90
101 hof h o f -1 1 1 1 158.653 -4.79 -4.74 -4.57
102 c-hono h n o -1 1 1 2 312.219 -0.52 -0.39 0.13
103 t-hono h n o -1 1 1 2 312.649 -0.79 -0.65 -0.15
104 cs2 c s -1 1 2 280.778 3.07 3.23 4.59
105 hnnn h n -1 1 3 331.785 7.01 7.17 7.86
106 cs c s -1 1 1 172.218 -4.32 -4.32 -3.79
107 cn c n -1 1 1 181.350 -2.66 -2.66 -2.38
108 so3 s o -1 1 3 346.943 -6.14 -5.87 -4.86
109 ccl2 c cl -1 1 2 177.357 2.86 2.98 4.16
110 bn3pi b n -1 1 1 105.815 -31.02 -31.02 -30.70
111 so2 s o -1 1 2 260.621 -7.01 -6.92 -6.28
112 no n o -1 1 1 152.745 0.40 0.40 0.57
113 so s o -1 1 1 126.465 0.67 0.67 0.98
114 n2o n o -1 2 1 270.849 4.71 4.79 5.24
115 c-hooo h o -1 1 3 233.089 -0.70 -0.53 -0.15
116 s2 s -1 2 104.251 2.78 2.79 3.53
117 p4 p -1 4 290.578 3.50 3.54 8.16
118 cl2 cl -1 2 59.750 0.05 0.05 0.63
119 o2 o -1 2 120.824 3.26 3.27 3.40
120 f2 f -1 2 39.042 -4.65 -4.64 -4.56
121 t-hooo h o -1 1 3 233.297 -1.69 -1.50 -1.16
122 s2o s o -1 2 1 208.781 -4.07 -3.93 -2.76
123 p2 p -1 2 117.593 -6.04 -6.04 -5.11
124 clf cl f -1 1 1 62.800 -1.69 -1.68 -1.48
125 no2 n o -1 1 2 227.882 5.74 5.78 6.19
126 clo cl o -1 1 1 65.447 1.85 1.86 2.13
127 s3 s -1 3 168.364 -1.83 -1.61 0.24
128 cl2o cl o -1 2 1 101.457 -1.51 -1.39 -0.48
129 s4-c2v s -1 4 234.348 -3.19 -2.65 0.87
130 of o f -1 1 1 53.075 0.91 0.91 1.02
131 c2 c -1 2 147.023 -26.50 -26.50 -26.13
132 oclo o cl -1 2 1 128.120 2.27 2.38 2.95
133 f2o f o -1 2 1 93.780 -2.46 -2.40 -2.20
134 b2 b -1 2 67.459 -1.77 -1.77 -1.27
135 fo2 f o -1 1 2 134.721 -0.97 -0.86 -0.64
136 cloo cl o -1 1 2 126.385 1.05 1.24 1.67
137 foof f o -1 2 2 152.369 -2.41 -2.18 -1.87
138 o3 o -1 3 147.428 -8.74 -8.70 -8.37
139 bn b n -1 1 1 105.239 -16.73 -16.73 -16.41
140 be2 be -1 2 2.669 3.86 3.97 4.97
MD -1.75 -1.55 -0.94
MAD 3.62 3.62 3.70
RMSD 5.73 5.68 5.66