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W4-11 results

Density functional: revTPSSh

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 4.92 4.92 4.97
2 alh3 al h -1 1 3 213.169 11.48 11.65 12.31
3 alh al h -1 1 1 73.570 1.76 1.77 2.14
4 sih4 si h -1 1 4 324.945 13.76 14.21 15.01
5 bh3 b h -1 1 3 281.287 8.12 8.22 8.62
6 bh b h -1 1 1 84.995 -0.18 -0.18 0.01
7 ch2-trip c h -1 1 2 190.745 7.02 7.05 7.32
8 sih si h -1 1 1 73.921 3.52 3.52 3.85
9 si2h6 si h -1 2 6 535.885 20.00 21.38 24.23
10 ch3 c h -1 1 3 307.870 4.74 4.79 5.22
11 ch4 c h -1 1 4 420.420 3.33 3.40 3.99
12 b2h6 b h -1 2 6 607.023 15.55 16.43 17.77
13 sih3f si h f -1 1 3 1 382.753 5.82 6.54 7.17
14 ph3 p h -1 1 3 242.267 8.10 8.21 9.01
15 c2h6 c h -1 2 6 713.080 3.58 4.39 5.52
16 propane c h -1 3 8 1007.909 2.94 4.92 6.62
17 ch2-sing c h -1 1 2 181.456 -1.41 -1.40 -1.11
18 ch c h -1 1 1 84.221 2.66 2.66 2.81
19 h2s h s -1 2 1 183.913 0.15 0.18 0.68
20 hs h s -1 1 1 87.731 0.98 0.98 1.22
21 c2h5f c h f -1 2 5 1 721.502 1.53 2.72 3.60
22 ch3nh2 c n h -1 1 1 5 582.301 0.70 1.27 2.23
23 ch3f c f h -1 1 1 3 422.959 1.88 2.27 2.62
24 propene c h -1 3 6 861.578 0.70 1.91 3.72
25 nh3 n h -1 1 3 298.018 -2.48 -2.46 -2.07
26 ethanol c o h -1 2 1 6 811.241 -4.87 -3.41 -2.31
27 ch3nh c n h -1 1 1 4 474.629 5.55 5.91 6.82
28 c2h4 c h -1 2 4 564.095 0.67 1.05 2.11
29 methanol c o h -1 1 1 4 513.501 -4.28 -3.78 -3.19
30 hcl h cl -1 1 1 107.499 -1.53 -1.53 -1.32
31 nh2 n h -1 1 2 182.591 1.92 1.92 2.17
32 nh n h -1 1 1 83.096 5.81 5.81 5.92
33 ch2nh2 c n h -1 1 1 4 482.276 2.70 3.07 3.99
34 bhf2 b h f -1 1 1 2 410.973 -5.61 -5.17 -4.95
35 h2o h o -1 2 1 232.974 -10.03 -10.03 -9.84
36 hf h f -1 1 1 141.640 -5.95 -5.95 -5.89
37 ch2ch c h -1 2 3 446.081 2.54 2.77 3.69
38 oh o h -1 1 1 107.208 -4.09 -4.09 -4.01
39 propyne c h -1 3 4 705.605 -3.51 -2.94 -1.32
40 acetaldehyde c o h -1 2 1 4 677.864 -4.01 -3.14 -2.03
41 allene c h -1 3 4 704.100 0.21 0.75 2.48
42 sif4 si f -1 1 4 577.780 -23.54 -22.58 -21.78
43 bf3 b f -1 1 3 470.973 -14.01 -13.71 -13.25
44 c2h3f c f h -1 2 1 3 573.892 -0.76 -0.14 0.79
45 oxirane c o h -1 2 1 4 651.526 1.21 2.02 3.03
46 ch2f2 c f h -1 1 2 2 437.668 -0.55 -0.02 0.29
47 alf3 al f -1 1 3 430.967 -18.84 -18.45 -17.73
48 bef2 be f -1 1 2 309.099 -8.97 -8.83 -8.50
49 ch2c c h -1 2 2 359.934 -2.68 -2.59 -1.71
50 n2h4 h n -1 4 2 438.281 -1.67 -1.30 -0.51
51 ch2nh c n h -1 1 1 3 439.441 -0.35 -0.15 0.69
52 alf al f -1 1 1 163.780 -7.51 -7.51 -7.08
53 acetic c o h -1 2 2 4 804.017 -12.50 -11.13 -9.87
54 c2h2 c h -1 2 2 405.525 -4.94 -4.80 -4.09
55 h2co h c o -1 2 1 1 374.658 -4.06 -3.89 -3.41
56 h2cn h c n -1 2 1 1 343.749 2.92 3.01 3.70
57 bf b f -1 1 1 182.517 -6.78 -6.78 -6.54
58 becl2 be cl -1 1 2 225.274 -2.21 -1.78 -0.21
59 t-hcoh c o h -1 1 1 2 322.477 -6.07 -5.96 -5.44
60 alcl3 al cl -1 1 3 312.651 -9.18 -7.87 -4.38
61 c-hcoh c o h -1 1 1 2 317.647 -5.90 -5.79 -5.25
62 alcl al cl -1 1 1 122.618 -4.59 -4.58 -2.98
63 ketene c o h -1 2 1 2 533.462 -4.48 -4.12 -3.10
64 sif si f -1 1 1 142.710 -2.50 -2.50 -2.10
65 formic c o h -1 1 2 2 501.899 -11.54 -11.09 -10.41
66 hcnh c n h -1 1 1 2 336.249 1.45 1.55 2.23
67 glyoxal c o h -1 2 2 2 635.101 -11.89 -10.97 -9.87
68 hcof c o f h -1 1 1 1 1 403.743 -6.03 -5.75 -5.28
69 nh2cl n cl h -1 1 1 2 248.059 -0.22 -0.03 0.85
70 cf4 c f -1 1 4 478.760 -8.69 -8.26 -7.58
71 hccf c f h -1 2 1 1 398.472 -5.10 -4.86 -4.16
72 hcn h c n -1 1 1 1 313.418 -5.21 -5.14 -4.67
73 hnc h c n -1 1 1 1 298.203 -5.13 -5.08 -4.53
74 cch c h -1 2 1 266.163 -5.30 -5.23 -4.61
75 hco h c o -1 1 1 1 279.422 -2.68 -2.60 -2.24
76 co c o -1 1 1 259.727 -10.43 -10.43 -10.15
77 oxirene c o h -1 2 1 2 456.072 -3.70 -3.21 -2.39
78 f2co c o f -1 1 1 2 420.636 -8.66 -8.42 -7.79
79 hocn c o n h -1 1 1 1 1 410.066 -10.66 -10.39 -9.69
80 hooh h o -1 2 2 269.089 -10.39 -10.23 -9.92
81 t-n2h2 h n -1 2 2 296.534 -1.27 -1.18 -0.57
82 hnco c o n h -1 1 1 1 1 434.737 -5.85 -5.63 -4.86
83 c-n2h2 h n -1 2 2 291.135 -1.10 -1.03 -0.39
84 cf2 c f -1 1 2 258.782 -2.67 -2.61 -2.23
85 co2 c o -1 1 2 390.141 -11.01 -10.93 -10.38
86 fccf c f -1 2 2 386.087 -5.75 -5.41 -4.72
87 dioxirane c o h -1 1 2 2 410.029 -2.16 -1.76 -1.16
88 cf c f -1 1 1 132.721 1.50 1.50 1.70
89 ssh s h -1 2 1 165.128 2.93 3.09 4.68
90 hocl h o cl -1 1 1 1 166.229 -5.18 -5.11 -4.55
91 nccn n c -1 2 2 502.037 -9.07 -8.76 -7.42
92 n2 n -1 2 228.485 -6.00 -6.00 -5.72
93 n2h n h -1 2 1 224.864 1.83 1.85 2.30
94 ocs o c s -1 1 1 1 335.747 -5.42 -5.30 -4.11
95 sio si o -1 1 1 193.052 -11.49 -11.49 -10.92
96 clcn cl c n -1 1 1 1 285.447 -4.50 -4.24 -3.16
97 hoo h o -1 1 2 175.533 -3.34 -3.30 -3.03
98 hcno c o n h -1 1 1 1 1 364.971 -1.76 -1.55 -0.78
99 honc c o n h -1 1 1 1 1 350.149 -7.18 -6.87 -6.14
100 hno h n o -1 1 1 1 205.890 -4.92 -4.88 -4.54
101 hof h o f -1 1 1 1 158.653 -4.06 -4.00 -3.82
102 c-hono h n o -1 1 1 2 312.219 -6.53 -6.36 -5.75
103 t-hono h n o -1 1 1 2 312.649 -6.56 -6.39 -5.80
104 cs2 c s -1 1 2 280.778 -1.24 -1.03 1.20
105 hnnn h n -1 1 3 331.785 3.38 3.58 4.43
106 cs c s -1 1 1 172.218 -6.33 -6.33 -5.51
107 cn c n -1 1 1 181.350 -5.35 -5.35 -4.98
108 so3 s o -1 1 3 346.943 -16.47 -16.11 -14.68
109 ccl2 c cl -1 1 2 177.357 0.46 0.62 2.47
110 bn3pi b n -1 1 1 105.815 0.85 0.85 1.30
111 so2 s o -1 1 2 260.621 -12.68 -12.56 -11.64
112 no n o -1 1 1 152.745 -2.82 -2.82 -2.61
113 so s o -1 1 1 126.465 -1.89 -1.89 -1.43
114 n2o n o -1 2 1 270.849 -0.55 -0.44 0.12
115 c-hooo h o -1 1 3 233.089 -3.51 -3.28 -2.86
116 s2 s -1 2 104.251 2.27 2.28 3.59
117 p4 p -1 4 290.578 9.02 9.06 17.68
118 cl2 cl -1 2 59.750 0.76 0.77 1.72
119 o2 o -1 2 120.824 -1.61 -1.61 -1.45
120 f2 f -1 2 39.042 1.20 1.21 1.30
121 t-hooo h o -1 1 3 233.297 -3.79 -3.56 -3.15
122 s2o s o -1 2 1 208.781 -6.08 -5.89 -3.97
123 p2 p -1 2 117.593 -2.82 -2.81 -1.08
124 clf cl f -1 1 1 62.800 0.83 0.83 1.11
125 no2 n o -1 1 2 227.882 -0.05 0.01 0.51
126 clo cl o -1 1 1 65.447 1.33 1.34 1.73
127 s3 s -1 3 168.364 -0.99 -0.69 2.57
128 cl2o cl o -1 2 1 101.457 -0.88 -0.72 0.67
129 s4-c2v s -1 4 234.348 -0.97 -0.25 5.94
130 of o f -1 1 1 53.075 2.87 2.87 2.99
131 c2 c -1 2 147.023 -28.02 -28.02 -27.51
132 oclo o cl -1 2 1 128.120 -0.65 -0.51 0.28
133 f2o f o -1 2 1 93.780 3.02 3.11 3.34
134 b2 b -1 2 67.459 -7.04 -7.04 -6.23
135 fo2 f o -1 1 2 134.721 1.75 1.89 2.14
136 cloo cl o -1 1 2 126.385 1.36 1.60 2.20
137 foof f o -1 2 2 152.369 5.56 5.86 6.20
138 o3 o -1 3 147.428 -8.76 -8.71 -8.31
139 bn b n -1 1 1 105.239 -18.96 -18.96 -18.50
140 be2 be -1 2 2.669 2.60 2.74 4.45
MD -2.44 -2.18 -1.34
MAD 5.18 5.13 5.14
RMSD 7.09 7.03 7.05