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W4-11 results

Density functional: SCAN

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 -1.56 -1.56 -1.54
2 alh3 al h -1 1 3 213.169 6.15 6.17 6.28
3 alh al h -1 1 1 73.570 2.92 2.92 2.98
4 sih4 si h -1 1 4 324.945 -0.84 -0.82 -0.60
5 bh3 b h -1 1 3 281.287 2.02 2.02 2.14
6 bh b h -1 1 1 84.995 -5.31 -5.31 -5.28
7 ch2-trip c h -1 1 2 190.745 6.24 6.24 6.31
8 sih si h -1 1 1 73.921 -6.08 -6.08 -6.03
9 si2h6 si h -1 2 6 535.885 1.08 1.23 1.76
10 ch3 c h -1 1 3 307.870 4.92 4.92 5.04
11 ch4 c h -1 1 4 420.420 -0.25 -0.25 -0.09
12 b2h6 b h -1 2 6 607.023 10.55 10.62 11.04
13 sih3f si h f -1 1 3 1 382.753 -3.14 -3.10 -2.90
14 ph3 p h -1 1 3 242.267 -0.23 -0.23 -0.06
15 c2h6 c h -1 2 6 713.080 0.92 0.99 1.39
16 propane c h -1 3 8 1007.909 1.94 2.18 2.84
17 ch2-sing c h -1 1 2 181.456 -5.89 -5.89 -5.82
18 ch c h -1 1 1 84.221 -11.59 -11.59 -11.56
19 h2s h s -1 2 1 183.913 -1.33 -1.32 -1.22
20 hs h s -1 1 1 87.731 -6.30 -6.30 -6.26
21 c2h5f c h f -1 2 5 1 721.502 1.85 1.97 2.34
22 ch3nh2 c n h -1 1 1 5 582.301 -1.15 -1.11 -0.77
23 ch3f c f h -1 1 1 3 422.959 0.19 0.20 0.37
24 propene c h -1 3 6 861.578 1.19 1.36 1.89
25 nh3 n h -1 1 3 298.018 -3.19 -3.19 -3.08
26 ethanol c o h -1 2 1 6 811.241 0.95 1.11 1.57
27 ch3nh c n h -1 1 1 4 474.629 5.19 5.21 5.49
28 c2h4 c h -1 2 4 564.095 -0.73 -0.69 -0.40
29 methanol c o h -1 1 1 4 513.501 -0.49 -0.48 -0.23
30 hcl h cl -1 1 1 107.499 -1.79 -1.79 -1.75
31 nh2 n h -1 1 2 182.591 1.94 1.94 2.00
32 nh n h -1 1 1 83.096 1.75 1.75 1.78
33 ch2nh2 c n h -1 1 1 4 482.276 4.31 4.34 4.62
34 bhf2 b h f -1 1 1 2 410.973 0.85 0.86 0.98
35 h2o h o -1 2 1 232.974 -3.91 -3.91 -3.86
36 hf h f -1 1 1 141.640 -4.67 -4.67 -4.66
37 ch2ch c h -1 2 3 446.081 4.98 5.00 5.22
38 oh o h -1 1 1 107.208 -13.46 -13.46 -13.44
39 propyne c h -1 3 4 705.605 -0.93 -0.84 -0.45
40 acetaldehyde c o h -1 2 1 4 677.864 1.73 1.82 2.18
41 allene c h -1 3 4 704.100 2.78 2.89 3.27
42 sif4 si f -1 1 4 577.780 -10.11 -10.08 -9.81
43 bf3 b f -1 1 3 470.973 -0.43 -0.42 -0.27
44 c2h3f c f h -1 2 1 3 573.892 1.82 1.89 2.16
45 oxirane c o h -1 2 1 4 651.526 3.46 3.51 3.87
46 ch2f2 c f h -1 1 2 2 437.668 0.59 0.60 0.79
47 alf3 al f -1 1 3 430.967 -1.03 -1.00 -0.86
48 bef2 be f -1 1 2 309.099 0.63 0.64 0.72
49 ch2c c h -1 2 2 359.934 -2.13 -2.12 -1.93
50 n2h4 h n -1 4 2 438.281 -3.35 -3.33 -3.06
51 ch2nh c n h -1 1 1 3 439.441 -2.50 -2.49 -2.26
52 alf al f -1 1 1 163.780 1.70 1.70 1.76
53 acetic c o h -1 2 2 4 804.017 3.66 3.84 4.25
54 c2h2 c h -1 2 2 405.525 -3.72 -3.70 -3.55
55 h2co h c o -1 2 1 1 374.658 -1.13 -1.13 -0.98
56 h2cn h c n -1 2 1 1 343.749 3.03 3.03 3.20
57 bf b f -1 1 1 182.517 -2.24 -2.24 -2.20
58 becl2 be cl -1 1 2 225.274 7.20 7.21 7.46
59 t-hcoh c o h -1 1 1 2 322.477 -2.52 -2.51 -2.38
60 alcl3 al cl -1 1 3 312.651 7.24 7.29 7.79
61 c-hcoh c o h -1 1 1 2 317.647 -2.41 -2.41 -2.27
62 alcl al cl -1 1 1 122.618 4.08 4.08 4.22
63 ketene c o h -1 2 1 2 533.462 4.47 4.54 4.76
64 sif si f -1 1 1 142.710 -6.05 -6.05 -5.99
65 formic c o h -1 1 2 2 501.899 1.84 1.85 2.09
66 hcnh c n h -1 1 1 2 336.249 2.20 2.22 2.37
67 glyoxal c o h -1 2 2 2 635.101 0.80 0.87 1.22
68 hcof c o f h -1 1 1 1 1 403.743 1.62 1.62 1.78
69 nh2cl n cl h -1 1 1 2 248.059 -2.07 -2.07 -1.86
70 cf4 c f -1 1 4 478.760 2.09 2.10 2.33
71 hccf c f h -1 2 1 1 398.472 -0.85 -0.82 -0.66
72 hcn h c n -1 1 1 1 313.418 -6.07 -6.07 -5.96
73 hnc h c n -1 1 1 1 298.203 -4.80 -4.80 -4.68
74 cch c h -1 2 1 266.163 -0.21 -0.21 -0.08
75 hco h c o -1 1 1 1 279.422 2.73 2.74 2.83
76 co c o -1 1 1 259.727 -5.37 -5.37 -5.31
77 oxirene c o h -1 2 1 2 456.072 0.28 0.31 0.55
78 f2co c o f -1 1 1 2 420.636 3.35 3.35 3.52
79 hocn c o n h -1 1 1 1 1 410.066 -2.84 -2.83 -2.64
80 hooh h o -1 2 2 269.089 -1.92 -1.92 -1.81
81 t-n2h2 h n -1 2 2 296.534 -5.96 -5.95 -5.79
82 hnco c o n h -1 1 1 1 1 434.737 3.30 3.33 3.50
83 c-n2h2 h n -1 2 2 291.135 -5.92 -5.92 -5.76
84 cf2 c f -1 1 2 258.782 -0.44 -0.44 -0.36
85 co2 c o -1 1 2 390.141 2.54 2.54 2.66
86 fccf c f -1 2 2 386.087 0.75 0.79 0.95
87 dioxirane c o h -1 1 2 2 410.029 2.89 2.90 3.11
88 cf c f -1 1 1 132.721 -5.34 -5.34 -5.30
89 ssh s h -1 2 1 165.128 3.81 3.81 4.03
90 hocl h o cl -1 1 1 1 166.229 -1.89 -1.89 -1.78
91 nccn n c -1 2 2 502.037 -5.80 -5.76 -5.49
92 n2 n -1 2 228.485 -9.51 -9.51 -9.46
93 n2h n h -1 2 1 224.864 -0.32 -0.31 -0.21
94 ocs o c s -1 1 1 1 335.747 4.30 4.30 4.50
95 sio si o -1 1 1 193.052 -5.69 -5.69 -5.61
96 clcn cl c n -1 1 1 1 285.447 -3.26 -3.26 -3.05
97 hoo h o -1 1 2 175.533 4.14 4.14 4.21
98 hcno c o n h -1 1 1 1 1 364.971 2.89 2.93 3.09
99 honc c o n h -1 1 1 1 1 350.149 -2.90 -2.89 -2.69
100 hno h n o -1 1 1 1 205.890 -5.85 -5.85 -5.77
101 hof h o f -1 1 1 1 158.653 -1.19 -1.18 -1.13
102 c-hono h n o -1 1 1 2 312.219 0.64 0.64 0.81
103 t-hono h n o -1 1 1 2 312.649 0.96 0.98 1.13
104 cs2 c s -1 1 2 280.778 5.18 5.18 5.48
105 hnnn h n -1 1 3 331.785 1.33 1.34 1.56
106 cs c s -1 1 1 172.218 -4.90 -4.90 -4.79
107 cn c n -1 1 1 181.350 -3.94 -3.94 -3.88
108 so3 s o -1 1 3 346.943 4.13 4.14 4.43
109 ccl2 c cl -1 1 2 177.357 2.27 2.27 2.54
110 bn3pi b n -1 1 1 105.815 -28.45 -28.45 -28.38
111 so2 s o -1 1 2 260.621 0.02 0.02 0.19
112 no n o -1 1 1 152.745 -7.71 -7.71 -7.66
113 so s o -1 1 1 126.465 5.54 5.54 5.61
114 n2o n o -1 2 1 270.849 1.26 1.26 1.39
115 c-hooo h o -1 1 3 233.089 8.70 8.70 8.84
116 s2 s -1 2 104.251 5.29 5.29 5.43
117 p4 p -1 4 290.578 1.85 1.85 2.66
118 cl2 cl -1 2 59.750 -1.48 -1.48 -1.37
119 o2 o -1 2 120.824 6.49 6.49 6.52
120 f2 f -1 2 39.042 -1.96 -1.96 -1.94
121 t-hooo h o -1 1 3 233.297 9.14 9.17 9.29
122 s2o s o -1 2 1 208.781 2.41 2.41 2.67
123 p2 p -1 2 117.593 -5.66 -5.66 -5.50
124 clf cl f -1 1 1 62.800 -1.37 -1.37 -1.32
125 no2 n o -1 1 2 227.882 7.77 7.77 7.88
126 clo cl o -1 1 1 65.447 -2.56 -2.56 -2.50
127 s3 s -1 3 168.364 2.83 2.84 3.22
128 cl2o cl o -1 2 1 101.457 0.41 0.42 0.64
129 s4-c2v s -1 4 234.348 6.27 6.28 7.05
130 of o f -1 1 1 53.075 -5.43 -5.43 -5.40
131 c2 c -1 2 147.023 -26.13 -26.13 -26.05
132 oclo o cl -1 2 1 128.120 8.50 8.50 8.66
133 f2o f o -1 2 1 93.780 3.56 3.57 3.64
134 b2 b -1 2 67.459 2.15 2.15 2.25
135 fo2 f o -1 1 2 134.721 9.84 9.84 9.93
136 cloo cl o -1 1 2 126.385 10.22 10.23 10.37
137 foof f o -1 2 2 152.369 13.50 13.52 13.65
138 o3 o -1 3 147.428 0.21 0.21 0.31
139 bn b n -1 1 1 105.239 -14.23 -14.23 -14.16
140 be2 be -1 2 2.669 5.85 5.85 6.07
MD -0.17 -0.15 0.02
MAD 4.01 4.02 4.08
RMSD 5.72 5.72 5.76