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W4-11 results

Density functional: PBEh1PBE

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 -5.15 -5.15 -5.13
2 alh3 al h -1 1 3 213.169 -8.01 -7.87 -7.28
3 alh al h -1 1 1 73.570 -4.70 -4.70 -4.35
4 sih4 si h -1 1 4 324.945 -9.82 -9.45 -8.87
5 bh3 b h -1 1 3 281.287 -2.43 -2.34 -2.11
6 bh b h -1 1 1 84.995 -4.61 -4.61 -4.48
7 ch2-trip c h -1 1 2 190.745 2.59 2.62 2.77
8 sih si h -1 1 1 73.921 -2.59 -2.58 -2.31
9 si2h6 si h -1 2 6 535.885 -13.66 -12.51 -8.89
10 ch3 c h -1 1 3 307.870 -0.04 0.00 0.24
11 ch4 c h -1 1 4 420.420 -3.61 -3.55 -3.24
12 b2h6 b h -1 2 6 607.023 -0.75 -0.02 0.79
13 sih3f si h f -1 1 3 1 382.753 -12.41 -11.82 -11.34
14 ph3 p h -1 1 3 242.267 -5.20 -5.11 -4.54
15 c2h6 c h -1 2 6 713.080 -2.90 -2.24 -1.71
16 propane c h -1 3 8 1007.909 -2.88 -1.26 -0.52
17 ch2-sing c h -1 1 2 181.456 -5.67 -5.66 -5.49
18 ch c h -1 1 1 84.221 -1.53 -1.53 -1.44
19 h2s h s -1 2 1 183.913 -4.40 -4.38 -4.03
20 hs h s -1 1 1 87.731 -1.15 -1.15 -0.97
21 c2h5f c h f -1 2 5 1 721.502 -2.78 -1.79 -1.48
22 ch3nh2 c n h -1 1 1 5 582.301 -2.71 -2.24 -1.80
23 ch3f c f h -1 1 1 3 422.959 -3.39 -3.07 -2.96
24 propene c h -1 3 6 861.578 -0.76 0.23 1.27
25 nh3 n h -1 1 3 298.018 -3.89 -3.88 -3.67
26 ethanol c o h -1 2 1 6 811.241 -5.05 -3.85 -3.44
27 ch3nh c n h -1 1 1 4 474.629 2.04 2.33 2.81
28 c2h4 c h -1 2 4 564.095 -1.79 -1.47 -0.85
29 methanol c o h -1 1 1 4 513.501 -5.36 -4.95 -4.71
30 hcl h cl -1 1 1 107.499 -2.84 -2.84 -2.70
31 nh2 n h -1 1 2 182.591 -0.08 -0.08 0.06
32 nh n h -1 1 1 83.096 1.85 1.85 1.92
33 ch2nh2 c n h -1 1 1 4 482.276 2.17 2.47 2.96
34 bhf2 b h f -1 1 1 2 410.973 -4.33 -3.96 -3.88
35 h2o h o -1 2 1 232.974 -6.94 -6.93 -6.83
36 hf h f -1 1 1 141.640 -5.41 -5.41 -5.38
37 ch2ch c h -1 2 3 446.081 2.46 2.64 3.22
38 oh o h -1 1 1 107.208 -1.99 -1.99 -1.95
39 propyne c h -1 3 4 705.605 0.12 0.58 1.66
40 acetaldehyde c o h -1 2 1 4 677.864 -1.82 -1.11 -0.52
41 allene c h -1 3 4 704.100 3.17 3.61 4.79
42 sif4 si f -1 1 4 577.780 -22.33 -21.53 -20.83
43 bf3 b f -1 1 3 470.973 -5.79 -5.53 -5.25
44 c2h3f c f h -1 2 1 3 573.892 -0.37 0.15 0.66
45 oxirane c o h -1 2 1 4 651.526 0.17 0.83 1.34
46 ch2f2 c f h -1 1 2 2 437.668 -3.02 -2.58 -2.51
47 alf3 al f -1 1 3 430.967 -17.59 -17.27 -16.50
48 bef2 be f -1 1 2 309.099 -4.68 -4.56 -4.32
49 ch2c c h -1 2 2 359.934 -1.13 -1.05 -0.46
50 n2h4 h n -1 4 2 438.281 -1.85 -1.55 -1.18
51 ch2nh c n h -1 1 1 3 439.441 -1.79 -1.63 -1.14
52 alf al f -1 1 1 163.780 -6.98 -6.97 -6.52
53 acetic c o h -1 2 2 4 804.017 -2.77 -1.65 -1.02
54 c2h2 c h -1 2 2 405.525 -2.29 -2.17 -1.69
55 h2co h c o -1 2 1 1 374.658 -3.49 -3.34 -3.07
56 h2cn h c n -1 2 1 1 343.749 2.24 2.31 2.74
57 bf b f -1 1 1 182.517 -3.35 -3.35 -3.17
58 becl2 be cl -1 1 2 225.274 1.84 2.20 4.05
59 t-hcoh c o h -1 1 1 2 322.477 -4.38 -4.29 -3.98
60 alcl3 al cl -1 1 3 312.651 -8.06 -6.97 -1.21
61 c-hcoh c o h -1 1 1 2 317.647 -4.35 -4.26 -3.94
62 alcl al cl -1 1 1 122.618 -3.97 -3.96 -1.36
63 ketene c o h -1 2 1 2 533.462 2.83 3.12 3.79
64 sif si f -1 1 1 142.710 -4.00 -4.00 -3.63
65 formic c o h -1 1 2 2 501.899 -3.38 -3.00 -2.66
66 hcnh c n h -1 1 1 2 336.249 2.18 2.26 2.69
67 glyoxal c o h -1 2 2 2 635.101 -2.31 -1.55 -0.91
68 hcof c o f h -1 1 1 1 1 403.743 -1.92 -1.68 -1.43
69 nh2cl n cl h -1 1 1 2 248.059 -1.65 -1.50 -0.88
70 cf4 c f -1 1 4 478.760 -2.66 -2.30 -1.96
71 hccf c f h -1 2 1 1 398.472 0.98 1.19 1.66
72 hcn h c n -1 1 1 1 313.418 -3.26 -3.20 -2.89
73 hnc h c n -1 1 1 1 298.203 -1.75 -1.71 -1.34
74 cch c h -1 2 1 266.163 -0.38 -0.32 0.13
75 hco h c o -1 1 1 1 279.422 0.03 0.10 0.32
76 co c o -1 1 1 259.727 -5.19 -5.19 -4.99
77 oxirene c o h -1 2 1 2 456.072 -0.34 0.06 0.56
78 f2co c o f -1 1 1 2 420.636 -0.28 -0.08 0.29
79 hocn c o n h -1 1 1 1 1 410.066 -1.37 -1.15 -0.70
80 hooh h o -1 2 2 269.089 -7.50 -7.37 -7.23
81 t-n2h2 h n -1 2 2 296.534 -2.17 -2.10 -1.74
82 hnco c o n h -1 1 1 1 1 434.737 3.15 3.33 3.83
83 c-n2h2 h n -1 2 2 291.135 -2.16 -2.10 -1.73
84 cf2 c f -1 1 2 258.782 -1.95 -1.90 -1.66
85 co2 c o -1 1 2 390.141 -0.09 -0.02 0.34
86 fccf c f -1 2 2 386.087 3.77 4.05 4.53
87 dioxirane c o h -1 1 2 2 410.029 -4.15 -3.81 -3.51
88 cf c f -1 1 1 132.721 1.29 1.29 1.42
89 ssh s h -1 2 1 165.128 0.45 0.58 2.41
90 hocl h o cl -1 1 1 1 166.229 -4.28 -4.23 -3.82
91 nccn n c -1 2 2 502.037 1.16 1.42 2.43
92 n2 n -1 2 228.485 -4.13 -4.13 -3.94
93 n2h n h -1 2 1 224.864 2.36 2.37 2.66
94 ocs o c s -1 1 1 1 335.747 1.37 1.48 2.57
95 sio si o -1 1 1 193.052 -10.50 -10.50 -9.93
96 clcn cl c n -1 1 1 1 285.447 0.89 1.11 2.05
97 hoo h o -1 1 2 175.533 -0.93 -0.90 -0.75
98 hcno c o n h -1 1 1 1 1 364.971 4.02 4.20 4.69
99 honc c o n h -1 1 1 1 1 350.149 -0.42 -0.16 0.30
100 hno h n o -1 1 1 1 205.890 -4.39 -4.35 -4.15
101 hof h o f -1 1 1 1 158.653 -5.84 -5.79 -5.70
102 c-hono h n o -1 1 1 2 312.219 -2.46 -2.32 -1.97
103 t-hono h n o -1 1 1 2 312.649 -2.70 -2.57 -2.22
104 cs2 c s -1 1 2 280.778 1.88 2.06 4.54
105 hnnn h n -1 1 3 331.785 5.49 5.65 6.17
106 cs c s -1 1 1 172.218 -5.08 -5.08 -4.26
107 cn c n -1 1 1 181.350 -3.38 -3.38 -3.10
108 so3 s o -1 1 3 346.943 -8.59 -8.29 -7.14
109 ccl2 c cl -1 1 2 177.357 1.64 1.77 3.65
110 bn3pi b n -1 1 1 105.815 5.02 5.02 5.40
111 so2 s o -1 1 2 260.621 -8.57 -8.47 -7.70
112 no n o -1 1 1 152.745 -0.48 -0.48 -0.34
113 so s o -1 1 1 126.465 -0.15 -0.15 0.24
114 n2o n o -1 2 1 270.849 3.32 3.41 3.77
115 c-hooo h o -1 1 3 233.089 -2.65 -2.46 -2.25
116 s2 s -1 2 104.251 2.27 2.27 3.92
117 p4 p -1 4 290.578 2.12 2.15 14.36
118 cl2 cl -1 2 59.750 -0.47 -0.46 0.57
119 o2 o -1 2 120.824 2.06 2.06 2.17
120 f2 f -1 2 39.042 -5.28 -5.28 -5.23
121 t-hooo h o -1 1 3 233.297 -3.55 -3.37 -3.16
122 s2o s o -1 2 1 208.781 -5.31 -5.16 -2.97
123 p2 p -1 2 117.593 -6.32 -6.32 -3.86
124 clf cl f -1 1 1 62.800 -2.21 -2.21 -1.99
125 no2 n o -1 1 2 227.882 4.11 4.16 4.48
126 clo cl o -1 1 1 65.447 1.12 1.13 1.44
127 s3 s -1 3 168.364 -2.79 -2.54 1.64
128 cl2o cl o -1 2 1 101.457 -2.66 -2.52 -1.16
129 s4-c2v s -1 4 234.348 -4.60 -4.00 3.96
130 of o f -1 1 1 53.075 0.16 0.16 0.23
131 c2 c -1 2 147.023 -27.44 -27.44 -27.03
132 oclo o cl -1 2 1 128.120 0.70 0.81 1.44
133 f2o f o -1 2 1 93.780 -3.82 -3.74 -3.62
134 b2 b -1 2 67.459 -2.28 -2.28 -1.43
135 fo2 f o -1 1 2 134.721 -2.26 -2.14 -2.01
136 cloo cl o -1 1 2 126.385 -0.18 0.02 0.49
137 foof f o -1 2 2 152.369 -4.18 -3.94 -3.78
138 o3 o -1 3 147.428 -10.56 -10.52 -10.27
139 bn b n -1 1 1 105.239 -17.44 -17.44 -17.06
140 be2 be -1 2 2.669 3.78 3.90 5.91
MD -2.67 -2.46 -1.72
MAD 3.77 3.65 3.61
RMSD 5.45 5.32 5.24