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W4-11 results

Density functional: TPSS0

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 2.87 2.87 2.93
2 alh3 al h -1 1 3 213.169 7.49 7.68 8.42
3 alh al h -1 1 1 73.570 -0.03 -0.03 0.38
4 sih4 si h -1 1 4 324.945 9.38 9.85 10.88
5 bh3 b h -1 1 3 281.287 7.75 7.86 8.42
6 bh b h -1 1 1 84.995 -1.34 -1.34 -1.10
7 ch2-trip c h -1 1 2 190.745 7.57 7.60 7.97
8 sih si h -1 1 1 73.921 1.76 1.76 2.14
9 si2h6 si h -1 2 6 535.885 14.16 15.58 18.58
10 ch3 c h -1 1 3 307.870 5.95 6.00 6.61
11 ch4 c h -1 1 4 420.420 4.31 4.38 5.22
12 b2h6 b h -1 2 6 607.023 15.68 16.60 18.50
13 sih3f si h f -1 1 3 1 382.753 0.32 1.08 1.92
14 ph3 p h -1 1 3 242.267 5.25 5.36 6.38
15 c2h6 c h -1 2 6 713.080 5.05 5.92 7.64
16 propane c h -1 3 8 1007.909 4.72 6.84 9.47
17 ch2-sing c h -1 1 2 181.456 -1.84 -1.83 -1.44
18 ch c h -1 1 1 84.221 1.33 1.33 1.53
19 h2s h s -1 2 1 183.913 0.12 0.14 0.78
20 hs h s -1 1 1 87.731 1.02 1.02 1.33
21 c2h5f c h f -1 2 5 1 721.502 -0.81 0.46 1.92
22 ch3nh2 c n h -1 1 1 5 582.301 -0.03 0.57 2.04
23 ch3f c f h -1 1 1 3 422.959 -0.96 -0.57 0.04
24 propene c h -1 3 6 861.578 0.63 1.93 4.47
25 nh3 n h -1 1 3 298.018 -2.37 -2.35 -1.79
26 ethanol c o h -1 2 1 6 811.241 -4.99 -3.44 -1.65
27 ch3nh c n h -1 1 1 4 474.629 3.97 4.34 5.68
28 c2h4 c h -1 2 4 564.095 0.07 0.48 1.94
29 methanol c o h -1 1 1 4 513.501 -4.87 -4.35 -3.39
30 hcl h cl -1 1 1 107.499 -1.32 -1.31 -1.05
31 nh2 n h -1 1 2 182.591 1.29 1.29 1.64
32 nh n h -1 1 1 83.096 3.99 3.99 4.15
33 ch2nh2 c n h -1 1 1 4 482.276 1.91 2.31 3.63
34 bhf2 b h f -1 1 1 2 410.973 -8.89 -8.44 -8.05
35 h2o h o -1 2 1 232.974 -8.77 -8.77 -8.50
36 hf h f -1 1 1 141.640 -6.33 -6.33 -6.25
37 ch2ch c h -1 2 3 446.081 1.91 2.15 3.37
38 oh o h -1 1 1 107.208 -3.25 -3.25 -3.13
39 propyne c h -1 3 4 705.605 -4.93 -4.31 -2.22
40 acetaldehyde c o h -1 2 1 4 677.864 -7.41 -6.47 -4.85
41 allene c h -1 3 4 704.100 -2.01 -1.41 0.79
42 sif4 si f -1 1 4 577.780 -30.76 -29.77 -28.74
43 bf3 b f -1 1 3 470.973 -17.82 -17.51 -16.87
44 c2h3f c f h -1 2 1 3 573.892 -5.11 -4.45 -3.12
45 oxirane c o h -1 2 1 4 651.526 -3.88 -3.04 -1.51
46 ch2f2 c f h -1 1 2 2 437.668 -6.97 -6.43 -5.85
47 alf3 al f -1 1 3 430.967 -23.60 -23.18 -22.41
48 bef2 be f -1 1 2 309.099 -11.36 -11.21 -10.79
49 ch2c c h -1 2 2 359.934 -4.80 -4.71 -3.59
50 n2h4 h n -1 4 2 438.281 -4.82 -4.43 -3.22
51 ch2nh c n h -1 1 1 3 439.441 -4.45 -4.24 -3.07
52 alf al f -1 1 1 163.780 -10.18 -10.18 -9.74
53 acetic c o h -1 2 2 4 804.017 -17.03 -15.57 -13.69
54 c2h2 c h -1 2 2 405.525 -7.10 -6.95 -6.03
55 h2co h c o -1 2 1 1 374.658 -8.35 -8.16 -7.48
56 h2cn h c n -1 2 1 1 343.749 -1.58 -1.49 -0.56
57 bf b f -1 1 1 182.517 -8.86 -8.86 -8.58
58 becl2 be cl -1 1 2 225.274 -1.13 -0.68 0.86
59 t-hcoh c o h -1 1 1 2 322.477 -9.31 -9.19 -8.47
60 alcl3 al cl -1 1 3 312.651 -9.47 -8.12 -5.15
61 c-hcoh c o h -1 1 1 2 317.647 -9.25 -9.14 -8.40
62 alcl al cl -1 1 1 122.618 -5.32 -5.30 -3.94
63 ketene c o h -1 2 1 2 533.462 -9.77 -9.37 -8.04
64 sif si f -1 1 1 142.710 -6.44 -6.44 -6.02
65 formic c o h -1 1 2 2 501.899 -17.08 -16.62 -15.62
66 hcnh c n h -1 1 1 2 336.249 -3.29 -3.19 -2.29
67 glyoxal c o h -1 2 2 2 635.101 -20.75 -19.78 -18.23
68 hcof c o f h -1 1 1 1 1 403.743 -13.89 -13.60 -12.92
69 nh2cl n cl h -1 1 1 2 248.059 -4.19 -4.00 -2.88
70 cf4 c f -1 1 4 478.760 -21.10 -20.66 -19.66
71 hccf c f h -1 2 1 1 398.472 -11.00 -10.75 -9.85
72 hcn h c n -1 1 1 1 313.418 -11.58 -11.51 -10.89
73 hnc h c n -1 1 1 1 298.203 -10.20 -10.15 -9.44
74 cch c h -1 2 1 266.163 -7.50 -7.42 -6.66
75 hco h c o -1 1 1 1 279.422 -7.64 -7.56 -7.08
76 co c o -1 1 1 259.727 -15.68 -15.68 -15.34
77 oxirene c o h -1 2 1 2 456.072 -11.59 -11.08 -9.94
78 f2co c o f -1 1 1 2 420.636 -19.40 -19.15 -18.29
79 hocn c o n h -1 1 1 1 1 410.066 -18.38 -18.10 -17.17
80 hooh h o -1 2 2 269.089 -15.15 -14.99 -14.51
81 t-n2h2 h n -1 2 2 296.534 -9.49 -9.39 -8.55
82 hnco c o n h -1 1 1 1 1 434.737 -14.23 -13.99 -12.98
83 c-n2h2 h n -1 2 2 291.135 -9.48 -9.41 -8.53
84 cf2 c f -1 1 2 258.782 -12.08 -12.03 -11.53
85 co2 c o -1 1 2 390.141 -19.50 -19.42 -18.73
86 fccf c f -1 2 2 386.087 -15.39 -15.05 -14.15
87 dioxirane c o h -1 1 2 2 410.029 -13.85 -13.44 -12.54
88 cf c f -1 1 1 132.721 -3.84 -3.84 -3.59
89 ssh s h -1 2 1 165.128 -0.54 -0.38 1.24
90 hocl h o cl -1 1 1 1 166.229 -9.51 -9.45 -8.75
91 nccn n c -1 2 2 502.037 -23.64 -23.31 -21.70
92 n2 n -1 2 228.485 -15.91 -15.91 -15.56
93 n2h n h -1 2 1 224.864 -6.93 -6.91 -6.30
94 ocs o c s -1 1 1 1 335.747 -13.64 -13.51 -12.19
95 sio si o -1 1 1 193.052 -17.18 -17.18 -16.58
96 clcn cl c n -1 1 1 1 285.447 -13.45 -13.18 -11.95
97 hoo h o -1 1 2 175.533 -9.87 -9.83 -9.46
98 hcno c o n h -1 1 1 1 1 364.971 -14.13 -13.91 -12.91
99 honc c o n h -1 1 1 1 1 350.149 -16.69 -16.36 -15.39
100 hno h n o -1 1 1 1 205.890 -14.10 -14.05 -13.58
101 hof h o f -1 1 1 1 158.653 -11.86 -11.80 -11.52
102 c-hono h n o -1 1 1 2 312.219 -20.77 -20.60 -19.74
103 t-hono h n o -1 1 1 2 312.649 -20.95 -20.77 -19.96
104 cs2 c s -1 1 2 280.778 -9.09 -8.88 -6.64
105 hnnn h n -1 1 3 331.785 -13.13 -12.92 -11.80
106 cs c s -1 1 1 172.218 -11.85 -11.84 -10.98
107 cn c n -1 1 1 181.350 -13.86 -13.86 -13.41
108 so3 s o -1 1 3 346.943 -30.93 -30.56 -28.86
109 ccl2 c cl -1 1 2 177.357 -7.16 -6.99 -5.04
110 bn3pi b n -1 1 1 105.815 -2.66 -2.66 -2.13
111 so2 s o -1 1 2 260.621 -24.36 -24.23 -23.17
112 no n o -1 1 1 152.745 -11.94 -11.94 -11.67
113 so s o -1 1 1 126.465 -7.77 -7.76 -7.26
114 n2o n o -1 2 1 270.849 -17.81 -17.70 -16.97
115 c-hooo h o -1 1 3 233.089 -19.43 -19.20 -18.57
116 s2 s -1 2 104.251 -1.92 -1.91 -0.67
117 p4 p -1 4 290.578 -5.71 -5.66 2.14
118 cl2 cl -1 2 59.750 -3.43 -3.42 -2.47
119 o2 o -1 2 120.824 -9.72 -9.72 -9.50
120 f2 f -1 2 39.042 -10.00 -10.00 -9.87
121 t-hooo h o -1 1 3 233.297 -20.47 -20.22 -19.64
122 s2o s o -1 2 1 208.781 -17.65 -17.46 -15.51
123 p2 p -1 2 117.593 -10.40 -10.39 -8.83
124 clf cl f -1 1 1 62.800 -6.05 -6.04 -5.71
125 no2 n o -1 1 2 227.882 -16.83 -16.77 -16.11
126 clo cl o -1 1 1 65.447 -5.31 -5.31 -4.85
127 s3 s -1 3 168.364 -11.45 -11.14 -8.06
128 cl2o cl o -1 2 1 101.457 -11.77 -11.61 -10.11
129 s4-c2v s -1 4 234.348 -17.11 -16.38 -10.54
130 of o f -1 1 1 53.075 -6.34 -6.34 -6.18
131 c2 c -1 2 147.023 -38.25 -38.25 -37.65
132 oclo o cl -1 2 1 128.120 -15.38 -15.24 -14.29
133 f2o f o -1 2 1 93.780 -15.02 -14.93 -14.60
134 b2 b -1 2 67.459 -8.99 -8.98 -8.15
135 fo2 f o -1 1 2 134.721 -18.09 -17.95 -17.58
136 cloo cl o -1 1 2 126.385 -14.20 -13.95 -13.22
137 foof f o -1 2 2 152.369 -24.03 -23.72 -23.19
138 o3 o -1 3 147.428 -31.52 -31.46 -30.92
139 bn b n -1 1 1 105.239 -28.48 -28.48 -27.95
140 be2 be -1 2 2.669 2.57 2.71 4.39
MD -8.57 -8.30 -7.29
MAD 10.16 10.05 9.54
RMSD 12.64 12.50 11.95