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W4-11 results

Density functional: BHLYP

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 -0.75 -0.75 -0.69
2 alh3 al h -1 1 3 213.169 -0.25 -0.06 0.76
3 alh al h -1 1 1 73.570 -1.68 -1.68 -1.22
4 sih4 si h -1 1 4 324.945 -0.95 -0.44 0.61
5 bh3 b h -1 1 3 281.287 2.46 2.59 3.12
6 bh b h -1 1 1 84.995 -2.59 -2.59 -2.34
7 ch2-trip c h -1 1 2 190.745 -1.50 -1.47 -1.11
8 sih si h -1 1 1 73.921 -0.08 -0.08 0.32
9 si2h6 si h -1 2 6 535.885 -4.86 -3.31 0.05
10 ch3 c h -1 1 3 307.870 -2.25 -2.20 -1.62
11 ch4 c h -1 1 4 420.420 -5.56 -5.48 -4.69
12 b2h6 b h -1 2 6 607.023 -2.30 -1.30 0.52
13 sih3f si h f -1 1 3 1 382.753 -9.66 -8.86 -7.99
14 ph3 p h -1 1 3 242.267 -1.26 -1.14 -0.10
15 c2h6 c h -1 2 6 713.080 -12.47 -11.57 -9.98
16 propane c h -1 3 8 1007.909 -20.28 -18.10 -15.65
17 ch2-sing c h -1 1 2 181.456 -5.25 -5.24 -4.86
18 ch c h -1 1 1 84.221 -1.48 -1.48 -1.28
19 h2s h s -1 2 1 183.913 -6.01 -5.98 -5.33
20 hs h s -1 1 1 87.731 -1.75 -1.75 -1.44
21 c2h5f c h f -1 2 5 1 721.502 -20.71 -19.39 -18.06
22 ch3nh2 c n h -1 1 1 5 582.301 -13.77 -13.13 -11.78
23 ch3f c f h -1 1 1 3 422.959 -13.61 -13.16 -12.64
24 propene c h -1 3 6 861.578 -21.01 -19.69 -17.22
25 nh3 n h -1 1 3 298.018 -7.79 -7.77 -7.24
26 ethanol c o h -1 2 1 6 811.241 -25.38 -23.76 -22.13
27 ch3nh c n h -1 1 1 4 474.629 -8.50 -8.10 -6.85
28 c2h4 c h -1 2 4 564.095 -13.83 -13.41 -11.98
29 methanol c o h -1 1 1 4 513.501 -18.00 -17.43 -16.58
30 hcl h cl -1 1 1 107.499 -5.25 -5.25 -4.98
31 nh2 n h -1 1 2 182.591 -2.59 -2.58 -2.25
32 nh n h -1 1 1 83.096 0.51 0.51 0.66
33 ch2nh2 c n h -1 1 1 4 482.276 -10.37 -9.96 -8.70
34 bhf2 b h f -1 1 1 2 410.973 -16.03 -15.53 -15.18
35 h2o h o -1 2 1 232.974 -13.04 -13.04 -12.79
36 hf h f -1 1 1 141.640 -10.03 -10.03 -9.95
37 ch2ch c h -1 2 3 446.081 -11.23 -10.98 -9.77
38 oh o h -1 1 1 107.208 -5.06 -5.06 -4.95
39 propyne c h -1 3 4 705.605 -23.28 -22.67 -20.57
40 acetaldehyde c o h -1 2 1 4 677.864 -25.91 -24.95 -23.39
41 allene c h -1 3 4 704.100 -21.35 -20.77 -18.53
42 sif4 si f -1 1 4 577.780 -40.00 -38.90 -37.84
43 bf3 b f -1 1 3 470.973 -25.09 -24.74 -24.12
44 c2h3f c f h -1 2 1 3 573.892 -22.28 -21.59 -20.30
45 oxirane c o h -1 2 1 4 651.526 -27.31 -26.40 -24.98
46 ch2f2 c f h -1 1 2 2 437.668 -22.31 -21.70 -21.21
47 alf3 al f -1 1 3 430.967 -31.48 -31.05 -30.15
48 bef2 be f -1 1 2 309.099 -14.40 -14.24 -13.81
49 ch2c c h -1 2 2 359.934 -13.32 -13.21 -12.09
50 n2h4 h n -1 4 2 438.281 -15.35 -14.94 -13.83
51 ch2nh c n h -1 1 1 3 439.441 -15.84 -15.61 -14.49
52 alf al f -1 1 1 163.780 -11.56 -11.56 -11.04
53 acetic c o h -1 2 2 4 804.017 -38.72 -37.22 -35.41
54 c2h2 c h -1 2 2 405.525 -17.45 -17.29 -16.37
55 h2co h c o -1 2 1 1 374.658 -19.53 -19.32 -18.67
56 h2cn h c n -1 2 1 1 343.749 -11.12 -11.02 -10.11
57 bf b f -1 1 1 182.517 -10.92 -10.91 -10.62
58 becl2 be cl -1 1 2 225.274 -6.00 -5.51 -3.73
59 t-hcoh c o h -1 1 1 2 322.477 -18.65 -18.52 -17.82
60 alcl3 al cl -1 1 3 312.651 -20.80 -19.30 -15.57
61 c-hcoh c o h -1 1 1 2 317.647 -18.79 -18.67 -17.96
62 alcl al cl -1 1 1 122.618 -8.11 -8.09 -6.30
63 ketene c o h -1 2 1 2 533.462 -26.42 -26.04 -24.68
64 sif si f -1 1 1 142.710 -9.27 -9.26 -8.78
65 formic c o h -1 1 2 2 501.899 -31.85 -31.33 -30.40
66 hcnh c n h -1 1 1 2 336.249 -14.01 -13.91 -13.01
67 glyoxal c o h -1 2 2 2 635.101 -40.67 -39.64 -38.13
68 hcof c o f h -1 1 1 1 1 403.743 -28.43 -28.11 -27.46
69 nh2cl n cl h -1 1 1 2 248.059 -14.23 -14.01 -12.88
70 cf4 c f -1 1 4 478.760 -40.58 -40.08 -39.16
71 hccf c f h -1 2 1 1 398.472 -25.28 -25.00 -24.09
72 hcn h c n -1 1 1 1 313.418 -19.64 -19.56 -18.94
73 hnc h c n -1 1 1 1 298.203 -16.69 -16.63 -15.92
74 cch c h -1 2 1 266.163 -17.57 -17.49 -16.70
75 hco h c o -1 1 1 1 279.422 -17.81 -17.71 -17.24
76 co c o -1 1 1 259.727 -21.40 -21.40 -21.05
77 oxirene c o h -1 2 1 2 456.072 -32.78 -32.23 -31.13
78 f2co c o f -1 1 1 2 420.636 -36.55 -36.28 -35.45
79 hocn c o n h -1 1 1 1 1 410.066 -30.94 -30.64 -29.71
80 hooh h o -1 2 2 269.089 -27.24 -27.06 -26.62
81 t-n2h2 h n -1 2 2 296.534 -19.48 -19.38 -18.57
82 hnco c o n h -1 1 1 1 1 434.737 -28.38 -28.14 -27.12
83 c-n2h2 h n -1 2 2 291.135 -19.76 -19.69 -18.84
84 cf2 c f -1 1 2 258.782 -24.69 -24.63 -24.13
85 co2 c o -1 1 2 390.141 -33.24 -33.15 -32.45
86 fccf c f -1 2 2 386.087 -33.23 -32.85 -31.94
87 dioxirane c o h -1 1 2 2 410.029 -37.86 -37.39 -36.57
88 cf c f -1 1 1 132.721 -10.96 -10.96 -10.70
89 ssh s h -1 2 1 165.128 -11.00 -10.83 -8.93
90 hocl h o cl -1 1 1 1 166.229 -19.39 -19.31 -18.60
91 nccn n c -1 2 2 502.037 -39.93 -39.59 -37.91
92 n2 n -1 2 228.485 -21.39 -21.39 -21.03
93 n2h n h -1 2 1 224.864 -15.17 -15.14 -14.55
94 ocs o c s -1 1 1 1 335.747 -28.97 -28.83 -27.39
95 sio si o -1 1 1 193.052 -21.32 -21.32 -20.63
96 clcn cl c n -1 1 1 1 285.447 -26.14 -25.84 -24.52
97 hoo h o -1 1 2 175.533 -21.37 -21.33 -20.97
98 hcno c o n h -1 1 1 1 1 364.971 -33.92 -33.69 -32.69
99 honc c o n h -1 1 1 1 1 350.149 -30.88 -30.52 -29.57
100 hno h n o -1 1 1 1 205.890 -25.22 -25.17 -24.71
101 hof h o f -1 1 1 1 158.653 -24.72 -24.65 -24.40
102 c-hono h n o -1 1 1 2 312.219 -39.75 -39.56 -38.74
103 t-hono h n o -1 1 1 2 312.649 -40.20 -40.01 -39.22
104 cs2 c s -1 1 2 280.778 -26.22 -25.97 -23.41
105 hnnn h n -1 1 3 331.785 -31.78 -31.56 -30.45
106 cs c s -1 1 1 172.218 -20.27 -20.27 -19.28
107 cn c n -1 1 1 181.350 -24.13 -24.13 -23.66
108 so3 s o -1 1 3 346.943 -55.23 -54.81 -53.02
109 ccl2 c cl -1 1 2 177.357 -22.34 -22.16 -19.97
110 bn3pi b n -1 1 1 105.815 -46.26 -46.26 -45.69
111 so2 s o -1 1 2 260.621 -41.36 -41.22 -40.08
112 no n o -1 1 1 152.745 -20.53 -20.53 -20.25
113 so s o -1 1 1 126.465 -16.52 -16.52 -15.96
114 n2o n o -1 2 1 270.849 -37.65 -37.52 -36.80
115 c-hooo h o -1 1 3 233.089 -43.00 -42.74 -42.16
116 s2 s -1 2 104.251 -10.99 -10.99 -9.46
117 p4 p -1 4 290.578 -31.10 -31.04 -21.21
118 cl2 cl -1 2 59.750 -11.64 -11.63 -10.52
119 o2 o -1 2 120.824 -21.04 -21.04 -20.82
120 f2 f -1 2 39.042 -24.43 -24.42 -24.30
121 t-hooo h o -1 1 3 233.297 -44.85 -44.60 -44.03
122 s2o s o -1 2 1 208.781 -36.93 -36.71 -34.44
123 p2 p -1 2 117.593 -14.16 -14.16 -12.17
124 clf cl f -1 1 1 62.800 -15.45 -15.44 -15.09
125 no2 n o -1 1 2 227.882 -38.77 -38.71 -38.05
126 clo cl o -1 1 1 65.447 -15.05 -15.05 -14.56
127 s3 s -1 3 168.364 -31.55 -31.21 -27.51
128 cl2o cl o -1 2 1 101.457 -27.83 -27.64 -25.99
129 s4-c2v s -1 4 234.348 -49.45 -48.63 -41.67
130 of o f -1 1 1 53.075 -18.07 -18.07 -17.91
131 c2 c -1 2 147.023 -55.70 -55.70 -55.06
132 oclo o cl -1 2 1 128.120 -38.91 -38.75 -37.75
133 f2o f o -1 2 1 93.780 -38.10 -38.00 -37.69
134 b2 b -1 2 67.459 -20.85 -20.84 -19.87
135 fo2 f o -1 1 2 134.721 -41.20 -41.04 -40.70
136 cloo cl o -1 1 2 126.385 -33.35 -33.07 -32.33
137 foof f o -1 2 2 152.369 -62.69 -62.36 -61.87
138 o3 o -1 3 147.428 -62.76 -62.71 -62.18
139 bn b n -1 1 1 105.239 -40.41 -40.41 -39.84
140 be2 be -1 2 2.669 -1.87 -1.71 0.27
MD -21.46 -21.17 -20.11
MAD 21.50 21.22 20.20
RMSD 25.52 25.25 24.29