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W4-11 results

Density functional: X3LYP

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 0.34 0.34 0.40
2 alh3 al h -1 1 3 213.169 -0.91 -0.63 0.30
3 alh al h -1 1 1 73.570 -1.01 -1.00 -0.44
4 sih4 si h -1 1 4 324.945 -1.26 -0.63 0.49
5 bh3 b h -1 1 3 281.287 3.41 3.55 4.09
6 bh b h -1 1 1 84.995 -1.43 -1.43 -1.17
7 ch2-trip c h -1 1 2 190.745 1.28 1.31 1.67
8 sih si h -1 1 1 73.921 0.80 0.80 1.28
9 si2h6 si h -1 2 6 535.885 -4.90 -3.28 1.39
10 ch3 c h -1 1 3 307.870 1.92 1.99 2.56
11 ch4 c h -1 1 4 420.420 0.18 0.27 1.04
12 b2h6 b h -1 2 6 607.023 2.71 3.78 5.73
13 sih3f si h f -1 1 3 1 382.753 -4.68 -3.74 -2.77
14 ph3 p h -1 1 3 242.267 2.22 2.36 3.49
15 c2h6 c h -1 2 6 713.080 -1.61 -0.49 0.94
16 propane c h -1 3 8 1007.909 -4.34 -1.72 0.48
17 ch2-sing c h -1 1 2 181.456 -1.14 -1.13 -0.75
18 ch c h -1 1 1 84.221 0.87 0.87 1.07
19 h2s h s -1 2 1 183.913 -2.00 -1.97 -1.26
20 hs h s -1 1 1 87.731 0.36 0.36 0.71
21 c2h5f c h f -1 2 5 1 721.502 -3.12 -1.61 -0.38
22 ch3nh2 c n h -1 1 1 5 582.301 1.42 2.21 3.43
23 ch3f c f h -1 1 1 3 422.959 -1.16 -0.74 -0.19
24 propene c h -1 3 6 861.578 -2.92 -1.38 1.10
25 nh3 n h -1 1 3 298.018 2.19 2.22 2.72
26 ethanol c o h -1 2 1 6 811.241 -4.77 -2.93 -1.41
27 ch3nh c n h -1 1 1 4 474.629 4.90 5.37 6.58
28 c2h4 c h -1 2 4 564.095 -1.07 -0.56 0.87
29 methanol c o h -1 1 1 4 513.501 -2.48 -1.86 -1.04
30 hcl h cl -1 1 1 107.499 -2.50 -2.50 -2.21
31 nh2 n h -1 1 2 182.591 4.62 4.63 4.95
32 nh n h -1 1 1 83.096 4.43 4.43 4.58
33 ch2nh2 c n h -1 1 1 4 482.276 4.80 5.30 6.51
34 bhf2 b h f -1 1 1 2 410.973 -2.33 -1.86 -1.43
35 h2o h o -1 2 1 232.974 -2.89 -2.89 -2.64
36 hf h f -1 1 1 141.640 -2.99 -2.99 -2.91
37 ch2ch c h -1 2 3 446.081 1.04 1.33 2.59
38 oh o h -1 1 1 107.208 0.46 0.46 0.57
39 propyne c h -1 3 4 705.605 -3.29 -2.59 -0.35
40 acetaldehyde c o h -1 2 1 4 677.864 -2.90 -1.82 -0.25
41 allene c h -1 3 4 704.100 -0.02 0.65 3.05
42 sif4 si f -1 1 4 577.780 -19.50 -18.38 -16.96
43 bf3 b f -1 1 3 470.973 -6.15 -5.81 -5.09
44 c2h3f c f h -1 2 1 3 573.892 -2.00 -1.26 0.09
45 oxirane c o h -1 2 1 4 651.526 -4.37 -3.40 -1.94
46 ch2f2 c f h -1 1 2 2 437.668 -3.30 -2.73 -2.18
47 alf3 al f -1 1 3 430.967 -14.07 -13.54 -12.41
48 bef2 be f -1 1 2 309.099 -0.53 -0.34 0.13
49 ch2c c h -1 2 2 359.934 -0.62 -0.51 0.71
50 n2h4 h n -1 4 2 438.281 4.84 5.36 6.36
51 ch2nh c n h -1 1 1 3 439.441 1.54 1.82 2.94
52 alf al f -1 1 1 163.780 -4.07 -4.06 -3.40
53 acetic c o h -1 2 2 4 804.017 -6.18 -4.57 -2.68
54 c2h2 c h -1 2 2 405.525 -2.78 -2.61 -1.60
55 h2co h c o -1 2 1 1 374.658 -1.87 -1.67 -0.98
56 h2cn h c n -1 2 1 1 343.749 4.34 4.44 5.40
57 bf b f -1 1 1 182.517 -2.30 -2.30 -1.96
58 becl2 be cl -1 1 2 225.274 -2.16 -1.73 0.82
59 t-hcoh c o h -1 1 1 2 322.477 -2.16 -2.00 -1.30
60 alcl3 al cl -1 1 3 312.651 -17.69 -16.39 -10.17
61 c-hcoh c o h -1 1 1 2 317.647 -1.98 -1.85 -1.11
62 alcl al cl -1 1 1 122.618 -5.38 -5.37 -2.64
63 ketene c o h -1 2 1 2 533.462 -0.38 0.03 1.51
64 sif si f -1 1 1 142.710 -1.31 -1.31 -0.72
65 formic c o h -1 1 2 2 501.899 -4.01 -3.49 -2.50
66 hcnh c n h -1 1 1 2 336.249 4.17 4.30 5.22
67 glyoxal c o h -1 2 2 2 635.101 -5.28 -4.20 -2.53
68 hcof c o f h -1 1 1 1 1 403.743 -3.30 -3.00 -2.29
69 nh2cl n cl h -1 1 1 2 248.059 0.01 0.20 1.49
70 cf4 c f -1 1 4 478.760 -10.07 -9.60 -8.59
71 hccf c f h -1 2 1 1 398.472 -2.77 -2.52 -1.47
72 hcn h c n -1 1 1 1 313.418 -1.08 -1.00 -0.33
73 hnc h c n -1 1 1 1 298.203 0.39 0.45 1.21
74 cch c h -1 2 1 266.163 -3.87 -3.79 -2.91
75 hco h c o -1 1 1 1 279.422 0.28 0.37 0.88
76 co c o -1 1 1 259.727 -5.14 -5.14 -4.75
77 oxirene c o h -1 2 1 2 456.072 -4.74 -4.19 -2.95
78 f2co c o f -1 1 1 2 420.636 -5.48 -5.22 -4.31
79 hocn c o n h -1 1 1 1 1 410.066 -1.82 -1.49 -0.49
80 hooh h o -1 2 2 269.089 -3.16 -2.97 -2.55
81 t-n2h2 h n -1 2 2 296.534 3.25 3.38 4.17
82 hnco c o n h -1 1 1 1 1 434.737 2.01 2.27 3.37
83 c-n2h2 h n -1 2 2 291.135 3.39 3.47 4.32
84 cf2 c f -1 1 2 258.782 -3.66 -3.60 -3.07
85 co2 c o -1 1 2 390.141 -3.57 -3.48 -2.71
86 fccf c f -1 2 2 386.087 -2.95 -2.61 -1.52
87 dioxirane c o h -1 1 2 2 410.029 -5.82 -5.38 -4.48
88 cf c f -1 1 1 132.721 0.82 0.82 1.10
89 ssh s h -1 2 1 165.128 -1.83 -1.67 0.88
90 hocl h o cl -1 1 1 1 166.229 -3.77 -3.70 -2.89
91 nccn n c -1 2 2 502.037 -0.53 -0.18 1.76
92 n2 n -1 2 228.485 -0.62 -0.62 -0.23
93 n2h n h -1 2 1 224.864 6.51 6.53 7.15
94 ocs o c s -1 1 1 1 335.747 -3.54 -3.41 -1.61
95 sio si o -1 1 1 193.052 -5.83 -5.83 -4.96
96 clcn cl c n -1 1 1 1 285.447 -3.34 -3.09 -1.41
97 hoo h o -1 1 2 175.533 1.17 1.21 1.58
98 hcno c o n h -1 1 1 1 1 364.971 2.65 2.87 3.98
99 honc c o n h -1 1 1 1 1 350.149 -0.54 -0.17 0.88
100 hno h n o -1 1 1 1 205.890 -0.97 -0.93 -0.45
101 hof h o f -1 1 1 1 158.653 -2.37 -2.31 -2.05
102 c-hono h n o -1 1 1 2 312.219 -1.08 -0.90 -0.04
103 t-hono h n o -1 1 1 2 312.649 -1.02 -0.80 0.00
104 cs2 c s -1 1 2 280.778 -4.77 -4.59 -1.10
105 hnnn h n -1 1 3 331.785 8.04 8.30 9.45
106 cs c s -1 1 1 172.218 -6.76 -6.76 -5.51
107 cn c n -1 1 1 181.350 -3.12 -3.12 -2.59
108 so3 s o -1 1 3 346.943 -14.52 -14.12 -11.95
109 ccl2 c cl -1 1 2 177.357 -6.34 -6.20 -3.34
110 bn3pi b n -1 1 1 105.815 5.04 5.04 5.71
111 so2 s o -1 1 2 260.621 -9.92 -9.78 -8.41
112 no n o -1 1 1 152.745 1.09 1.09 1.39
113 so s o -1 1 1 126.465 -0.26 -0.26 0.40
114 n2o n o -1 2 1 270.849 2.91 3.02 3.82
115 c-hooo h o -1 1 3 233.089 -0.20 0.05 0.67
116 s2 s -1 2 104.251 -1.07 -1.07 1.04
117 p4 p -1 4 290.578 -11.42 -11.39 2.86
118 cl2 cl -1 2 59.750 -4.22 -4.21 -2.74
119 o2 o -1 2 120.824 1.71 1.71 1.94
120 f2 f -1 2 39.042 -3.07 -3.06 -2.94
121 t-hooo h o -1 1 3 233.297 -0.63 -0.36 0.22
122 s2o s o -1 2 1 208.781 -9.18 -9.00 -5.93
123 p2 p -1 2 117.593 -2.39 -2.39 0.48
124 clf cl f -1 1 1 62.800 -2.40 -2.39 -1.99
125 no2 n o -1 1 2 227.882 2.80 2.86 3.56
126 clo cl o -1 1 1 65.447 0.17 0.17 0.74
127 s3 s -1 3 168.364 -9.24 -8.98 -3.67
128 cl2o cl o -1 2 1 101.457 -5.21 -5.06 -2.92
129 s4-c2v s -1 4 234.348 -15.28 -14.65 -4.58
130 of o f -1 1 1 53.075 1.46 1.46 1.63
131 c2 c -1 2 147.023 -28.82 -28.82 -28.08
132 oclo o cl -1 2 1 128.120 -3.74 -3.58 -2.40
133 f2o f o -1 2 1 93.780 -1.67 -1.58 -1.25
134 b2 b -1 2 67.459 -7.91 -7.91 -6.66
135 fo2 f o -1 1 2 134.721 -0.73 -0.57 -0.20
136 cloo cl o -1 1 2 126.385 -0.56 -0.32 0.62
137 foof f o -1 2 2 152.369 -1.34 -0.99 -0.48
138 o3 o -1 3 147.428 -9.90 -9.85 -9.28
139 bn b n -1 1 1 105.239 -14.29 -14.29 -13.62
140 be2 be -1 2 2.669 1.52 1.64 4.39
MD -2.34 -2.04 -0.77
MAD 3.74 3.54 3.02
RMSD 5.55 5.36 4.66