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W4-11 results

Density functional: mPW1PW91

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 -4.19 -4.19 -4.13
2 alh3 al h -1 1 3 213.169 -6.94 -6.73 -5.97
3 alh al h -1 1 1 73.570 -4.39 -4.39 -3.95
4 sih4 si h -1 1 4 324.945 -8.62 -8.09 -7.12
5 bh3 b h -1 1 3 281.287 -1.91 -1.78 -1.28
6 bh b h -1 1 1 84.995 -4.38 -4.37 -4.14
7 ch2-trip c h -1 1 2 190.745 2.63 2.67 3.00
8 sih si h -1 1 1 73.921 -2.27 -2.27 -1.88
9 si2h6 si h -1 2 6 535.885 -12.41 -10.79 -7.59
10 ch3 c h -1 1 3 307.870 -0.11 -0.05 0.50
11 ch4 c h -1 1 4 420.420 -3.74 -3.66 -2.91
12 b2h6 b h -1 2 6 607.023 -1.23 -0.18 1.50
13 sih3f si h f -1 1 3 1 382.753 -11.98 -11.13 -10.37
14 ph3 p h -1 1 3 242.267 -4.70 -4.57 -3.59
15 c2h6 c h -1 2 6 713.080 -4.17 -3.20 -1.74
16 propane c h -1 3 8 1007.909 -5.53 -3.17 -0.96
17 ch2-sing c h -1 1 2 181.456 -5.63 -5.62 -5.26
18 ch c h -1 1 1 84.221 -1.52 -1.52 -1.33
19 h2s h s -1 2 1 183.913 -4.36 -4.34 -3.72
20 hs h s -1 1 1 87.731 -1.10 -1.10 -0.80
21 c2h5f c h f -1 2 5 1 721.502 -5.06 -3.64 -2.47
22 ch3nh2 c n h -1 1 1 5 582.301 -4.24 -3.55 -2.30
23 ch3f c f h -1 1 1 3 422.959 -4.28 -3.82 -3.35
24 propene c h -1 3 6 861.578 -3.57 -2.14 0.15
25 nh3 n h -1 1 3 298.018 -4.34 -4.32 -3.81
26 ethanol c o h -1 2 1 6 811.241 -7.58 -5.85 -4.40
27 ch3nh c n h -1 1 1 4 474.629 0.51 0.93 2.11
28 c2h4 c h -1 2 4 564.095 -3.28 -2.82 -1.49
29 methanol c o h -1 1 1 4 513.501 -6.49 -5.90 -5.12
30 hcl h cl -1 1 1 107.499 -2.88 -2.88 -2.62
31 nh2 n h -1 1 2 182.591 -0.43 -0.43 -0.11
32 nh n h -1 1 1 83.096 1.65 1.65 1.79
33 ch2nh2 c n h -1 1 1 4 482.276 0.47 0.92 2.10
34 bhf2 b h f -1 1 1 2 410.973 -5.66 -5.14 -4.84
35 h2o h o -1 2 1 232.974 -7.08 -7.07 -6.83
36 hf h f -1 1 1 141.640 -5.39 -5.39 -5.31
37 ch2ch c h -1 2 3 446.081 0.89 1.16 2.30
38 oh o h -1 1 1 107.208 -2.11 -2.11 -2.00
39 propyne c h -1 3 4 705.605 -2.88 -2.21 -0.21
40 acetaldehyde c o h -1 2 1 4 677.864 -4.54 -3.51 -2.08
41 allene c h -1 3 4 704.100 0.16 0.80 2.93
42 sif4 si f -1 1 4 577.780 -24.51 -23.37 -22.42
43 bf3 b f -1 1 3 470.973 -7.96 -7.59 -7.02
44 c2h3f c f h -1 2 1 3 573.892 -2.86 -2.12 -0.95
45 oxirane c o h -1 2 1 4 651.526 -2.78 -1.81 -0.51
46 ch2f2 c f h -1 1 2 2 437.668 -4.93 -4.30 -3.87
47 alf3 al f -1 1 3 430.967 -18.94 -18.47 -17.66
48 bef2 be f -1 1 2 309.099 -5.69 -5.52 -5.12
49 ch2c c h -1 2 2 359.934 -2.69 -2.59 -1.51
50 n2h4 h n -1 4 2 438.281 -3.69 -3.25 -2.22
51 ch2nh c n h -1 1 1 3 439.441 -3.55 -3.30 -2.24
52 alf al f -1 1 1 163.780 -7.75 -7.74 -7.26
53 acetic c o h -1 2 2 4 804.017 -6.89 -5.26 -3.64
54 c2h2 c h -1 2 2 405.525 -4.08 -3.91 -3.03
55 h2co h c o -1 2 1 1 374.658 -4.87 -4.66 -4.05
56 h2cn h c n -1 2 1 1 343.749 0.46 0.57 1.44
57 bf b f -1 1 1 182.517 -4.21 -4.21 -3.93
58 becl2 be cl -1 1 2 225.274 0.82 1.33 3.07
59 t-hcoh c o h -1 1 1 2 322.477 -5.67 -5.54 -4.88
60 alcl3 al cl -1 1 3 312.651 -9.67 -8.11 -4.48
61 c-hcoh c o h -1 1 1 2 317.647 -5.58 -5.46 -4.78
62 alcl al cl -1 1 1 122.618 -4.54 -4.52 -2.86
63 ketene c o h -1 2 1 2 533.462 -0.23 0.20 1.46
64 sif si f -1 1 1 142.710 -4.59 -4.59 -4.14
65 formic c o h -1 1 2 2 501.899 -6.14 -5.60 -4.74
66 hcnh c n h -1 1 1 2 336.249 0.26 0.37 1.22
67 glyoxal c o h -1 2 2 2 635.101 -6.36 -5.26 -3.88
68 hcof c o f h -1 1 1 1 1 403.743 -4.44 -4.10 -3.51
69 nh2cl n cl h -1 1 1 2 248.059 -2.96 -2.73 -1.66
70 cf4 c f -1 1 4 478.760 -6.96 -6.45 -5.58
71 hccf c f h -1 2 1 1 398.472 -1.87 -1.58 -0.72
72 hcn h c n -1 1 1 1 313.418 -5.26 -5.18 -4.59
73 hnc h c n -1 1 1 1 298.203 -3.69 -3.63 -2.95
74 cch c h -1 2 1 266.163 -2.12 -2.03 -1.28
75 hco h c o -1 1 1 1 279.422 -1.53 -1.43 -0.99
76 co c o -1 1 1 259.727 -6.72 -6.72 -6.39
77 oxirene c o h -1 2 1 2 456.072 -3.52 -2.94 -1.91
78 f2co c o f -1 1 1 2 420.636 -3.90 -3.61 -2.83
79 hocn c o n h -1 1 1 1 1 410.066 -4.65 -4.33 -3.46
80 hooh h o -1 2 2 269.089 -8.69 -8.50 -8.10
81 t-n2h2 h n -1 2 2 296.534 -4.35 -4.25 -3.48
82 hnco c o n h -1 1 1 1 1 434.737 -0.26 0.01 0.96
83 c-n2h2 h n -1 2 2 291.135 -4.31 -4.23 -3.42
84 cf2 c f -1 1 2 258.782 -4.13 -4.07 -3.60
85 co2 c o -1 1 2 390.141 -3.17 -3.07 -2.41
86 fccf c f -1 2 2 386.087 -0.13 0.27 1.12
87 dioxirane c o h -1 1 2 2 410.029 -6.85 -6.37 -5.60
88 cf c f -1 1 1 132.721 0.21 0.21 0.46
89 ssh s h -1 2 1 165.128 -0.55 -0.36 1.42
90 hocl h o cl -1 1 1 1 166.229 -5.32 -5.24 -4.56
91 nccn n c -1 2 2 502.037 -3.97 -3.59 -1.98
92 n2 n -1 2 228.485 -6.54 -6.54 -6.19
93 n2h n h -1 2 1 224.864 0.04 0.07 0.64
94 ocs o c s -1 1 1 1 335.747 -1.44 -1.29 0.09
95 sio si o -1 1 1 193.052 -11.21 -11.20 -10.55
96 clcn cl c n -1 1 1 1 285.447 -2.36 -2.06 -0.79
97 hoo h o -1 1 2 175.533 -2.33 -2.29 -1.95
98 hcno c o n h -1 1 1 1 1 364.971 0.18 0.43 1.38
99 honc c o n h -1 1 1 1 1 350.149 -3.67 -3.29 -2.39
100 hno h n o -1 1 1 1 205.890 -6.32 -6.27 -5.84
101 hof h o f -1 1 1 1 158.653 -6.90 -6.83 -6.59
102 c-hono h n o -1 1 1 2 312.219 -5.96 -5.76 -4.99
103 t-hono h n o -1 1 1 2 312.649 -6.16 -5.95 -5.21
104 cs2 c s -1 1 2 280.778 -0.74 -0.49 2.01
105 hnnn h n -1 1 3 331.785 1.06 1.30 2.35
106 cs c s -1 1 1 172.218 -6.47 -6.47 -5.53
107 cn c n -1 1 1 181.350 -5.51 -5.51 -5.05
108 so3 s o -1 1 3 346.943 -12.32 -11.89 -10.19
109 ccl2 c cl -1 1 2 177.357 -0.84 -0.65 1.47
110 bn3pi b n -1 1 1 105.815 3.97 3.97 4.51
111 so2 s o -1 1 2 260.621 -11.03 -10.88 -9.80
112 no n o -1 1 1 152.745 -2.51 -2.51 -2.25
113 so s o -1 1 1 126.465 -1.28 -1.28 -0.75
114 n2o n o -1 2 1 270.849 -0.98 -0.85 -0.16
115 c-hooo h o -1 1 3 233.089 -5.55 -5.27 -4.73
116 s2 s -1 2 104.251 1.09 1.09 2.53
117 p4 p -1 4 290.578 -2.23 -2.18 7.06
118 cl2 cl -1 2 59.750 -1.45 -1.43 -0.37
119 o2 o -1 2 120.824 0.43 0.43 0.64
120 f2 f -1 2 39.042 -6.23 -6.22 -6.10
121 t-hooo h o -1 1 3 233.297 -6.48 -6.20 -5.68
122 s2o s o -1 2 1 208.781 -7.79 -7.57 -5.41
123 p2 p -1 2 117.593 -7.23 -7.23 -5.38
124 clf cl f -1 1 1 62.800 -3.14 -3.13 -2.79
125 no2 n o -1 1 2 227.882 0.29 0.35 0.98
126 clo cl o -1 1 1 65.447 -0.07 -0.07 0.40
127 s3 s -1 3 168.364 -5.20 -4.84 -1.27
128 cl2o cl o -1 2 1 101.457 -4.78 -4.59 -2.98
129 s4-c2v s -1 4 234.348 -8.32 -7.47 -0.68
130 of o f -1 1 1 53.075 -1.00 -0.99 -0.84
131 c2 c -1 2 147.023 -29.56 -29.56 -28.96
132 oclo o cl -1 2 1 128.120 -2.30 -2.13 -1.18
133 f2o f o -1 2 1 93.780 -6.03 -5.93 -5.63
134 b2 b -1 2 67.459 -3.50 -3.50 -2.58
135 fo2 f o -1 1 2 134.721 -5.21 -5.04 -4.72
136 cloo cl o -1 1 2 126.385 -2.89 -2.60 -1.88
137 foof f o -1 2 2 152.369 -8.17 -7.82 -7.36
138 o3 o -1 3 147.428 -13.98 -13.92 -13.41
139 bn b n -1 1 1 105.239 -19.15 -19.15 -18.60
140 be2 be -1 2 2.669 3.33 3.50 5.40
MD -4.45 -4.14 -3.14
MAD 4.71 4.46 3.95
RMSD 6.39 6.13 5.62