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W4-11 results

Density functional: B2PLYP

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 -0.67 -0.67 -0.63
2 alh3 al h -1 1 3 213.169 -1.29 -1.16 -0.70
3 alh al h -1 1 1 73.570 -1.35 -1.34 -1.08
4 sih4 si h -1 1 4 324.945 -2.23 -1.87 -1.33
5 bh3 b h -1 1 3 281.287 1.77 1.86 2.15
6 bh b h -1 1 1 84.995 -1.80 -1.80 -1.66
7 ch2-trip c h -1 1 2 190.745 -0.04 -0.02 0.18
8 sih si h -1 1 1 73.921 -0.34 -0.34 -0.10
9 si2h6 si h -1 2 6 535.885 -5.35 -4.28 -2.45
10 ch3 c h -1 1 3 307.870 0.15 0.19 0.51
11 ch4 c h -1 1 4 420.420 -1.37 -1.31 -0.87
12 b2h6 b h -1 2 6 607.023 0.09 0.78 1.73
13 sih3f si h f -1 1 3 1 382.753 -2.97 -2.41 -2.00
14 ph3 p h -1 1 3 242.267 -0.63 -0.54 0.04
15 c2h6 c h -1 2 6 713.080 -2.96 -2.34 -1.51
16 propane c h -1 3 8 1007.909 -5.22 -3.73 -2.51
17 ch2-sing c h -1 1 2 181.456 -2.49 -2.48 -2.26
18 ch c h -1 1 1 84.221 -0.46 -0.46 -0.35
19 h2s h s -1 2 1 183.913 -2.54 -2.52 -2.15
20 hs h s -1 1 1 87.731 -0.57 -0.57 -0.39
21 c2h5f c h f -1 2 5 1 721.502 -3.46 -2.55 -1.92
22 ch3nh2 c n h -1 1 1 5 582.301 -0.80 -0.36 0.35
23 ch3f c f h -1 1 1 3 422.959 -1.62 -1.31 -1.06
24 propene c h -1 3 6 861.578 -3.52 -2.61 -1.29
25 nh3 n h -1 1 3 298.018 0.31 0.32 0.62
26 ethanol c o h -1 2 1 6 811.241 -4.71 -3.60 -2.82
27 ch3nh c n h -1 1 1 4 474.629 1.05 1.33 2.00
28 c2h4 c h -1 2 4 564.095 -1.87 -1.58 -0.80
29 methanol c o h -1 1 1 4 513.501 -2.75 -2.35 -1.93
30 hcl h cl -1 1 1 107.499 -1.97 -1.97 -1.82
31 nh2 n h -1 1 2 182.591 1.77 1.78 1.97
32 nh n h -1 1 1 83.096 1.97 1.97 2.05
33 ch2nh2 c n h -1 1 1 4 482.276 1.42 1.70 2.39
34 bhf2 b h f -1 1 1 2 410.973 -0.03 0.32 0.46
35 h2o h o -1 2 1 232.974 -2.27 -2.27 -2.12
36 hf h f -1 1 1 141.640 -1.96 -1.96 -1.91
37 ch2ch c h -1 2 3 446.081 -0.78 -0.61 0.06
38 oh o h -1 1 1 107.208 -0.38 -0.38 -0.31
39 propyne c h -1 3 4 705.605 -1.61 -1.19 -0.02
40 acetaldehyde c o h -1 2 1 4 677.864 -2.13 -1.48 -0.67
41 allene c h -1 3 4 704.100 -0.98 -0.59 0.67
42 sif4 si f -1 1 4 577.780 -9.57 -8.81 -8.32
43 bf3 b f -1 1 3 470.973 -1.70 -1.45 -1.14
44 c2h3f c f h -1 2 1 3 573.892 -2.02 -1.55 -0.88
45 oxirane c o h -1 2 1 4 651.526 -3.31 -2.68 -1.96
46 ch2f2 c f h -1 1 2 2 437.668 -2.34 -1.92 -1.72
47 alf3 al f -1 1 3 430.967 -5.81 -5.50 -5.03
48 bef2 be f -1 1 2 309.099 1.70 1.81 2.04
49 ch2c c h -1 2 2 359.934 -1.56 -1.49 -0.85
50 n2h4 h n -1 4 2 438.281 1.33 1.62 2.21
51 ch2nh c n h -1 1 1 3 439.441 0.24 0.40 1.02
52 alf al f -1 1 1 163.780 -1.84 -1.84 -1.54
53 acetic c o h -1 2 2 4 804.017 -3.71 -2.69 -1.78
54 c2h2 c h -1 2 2 405.525 -0.80 -0.69 -0.17
55 h2co h c o -1 2 1 1 374.658 -0.90 -0.76 -0.41
56 h2cn h c n -1 2 1 1 343.749 1.39 1.46 1.98
57 bf b f -1 1 1 182.517 -0.74 -0.74 -0.57
58 becl2 be cl -1 1 2 225.274 0.31 0.65 1.66
59 t-hcoh c o h -1 1 1 2 322.477 -2.19 -2.10 -1.71
60 alcl3 al cl -1 1 3 312.651 -9.37 -8.32 -6.24
61 c-hcoh c o h -1 1 1 2 317.647 -2.14 -2.05 -1.66
62 alcl al cl -1 1 1 122.618 -3.12 -3.11 -2.08
63 ketene c o h -1 2 1 2 533.462 0.99 1.25 2.01
64 sif si f -1 1 1 142.710 -0.37 -0.37 -0.09
65 formic c o h -1 1 2 2 501.899 -1.64 -1.28 -0.80
66 hcnh c n h -1 1 1 2 336.249 2.48 2.55 3.06
67 glyoxal c o h -1 2 2 2 635.101 -1.89 -1.18 -0.41
68 hcof c o f h -1 1 1 1 1 403.743 -0.89 -0.66 -0.33
69 nh2cl n cl h -1 1 1 2 248.059 -0.97 -0.81 -0.19
70 cf4 c f -1 1 4 478.760 -5.66 -5.31 -4.84
71 hccf c f h -1 2 1 1 398.472 -0.53 -0.34 0.16
72 hcn h c n -1 1 1 1 313.418 1.28 1.33 1.68
73 hnc h c n -1 1 1 1 298.203 1.13 1.17 1.57
74 cch c h -1 2 1 266.163 -2.46 -2.40 -1.96
75 hco h c o -1 1 1 1 279.422 1.29 1.36 1.62
76 co c o -1 1 1 259.727 -1.20 -1.20 -1.00
77 oxirene c o h -1 2 1 2 456.072 -2.61 -2.23 -1.65
78 f2co c o f -1 1 1 2 420.636 -1.84 -1.64 -1.20
79 hocn c o n h -1 1 1 1 1 410.066 0.93 1.14 1.65
80 hooh h o -1 2 2 269.089 -3.08 -2.95 -2.72
81 t-n2h2 h n -1 2 2 296.534 1.23 1.30 1.76
82 hnco c o n h -1 1 1 1 1 434.737 3.65 3.82 4.38
83 c-n2h2 h n -1 2 2 291.135 1.26 1.31 1.79
84 cf2 c f -1 1 2 258.782 -2.02 -1.98 -1.70
85 co2 c o -1 1 2 390.141 1.17 1.24 1.63
86 fccf c f -1 2 2 386.087 -0.59 -0.32 0.16
87 dioxirane c o h -1 1 2 2 410.029 -3.31 -2.98 -2.56
88 cf c f -1 1 1 132.721 0.72 0.73 0.87
89 ssh s h -1 2 1 165.128 -2.37 -2.24 -1.18
90 hocl h o cl -1 1 1 1 166.229 -3.01 -2.95 -2.55
91 nccn n c -1 2 2 502.037 5.05 5.29 6.24
92 n2 n -1 2 228.485 2.12 2.12 2.32
93 n2h n h -1 2 1 224.864 3.95 3.97 4.31
94 ocs o c s -1 1 1 1 335.747 0.97 1.07 1.89
95 sio si o -1 1 1 193.052 -1.01 -1.01 -0.62
96 clcn cl c n -1 1 1 1 285.447 0.53 0.74 1.47
97 hoo h o -1 1 2 175.533 -0.47 -0.43 -0.24
98 hcno c o n h -1 1 1 1 1 364.971 4.78 4.94 5.50
99 honc c o n h -1 1 1 1 1 350.149 0.39 0.64 1.15
100 hno h n o -1 1 1 1 205.890 -0.71 -0.68 -0.42
101 hof h o f -1 1 1 1 158.653 -2.57 -2.53 -2.39
102 c-hono h n o -1 1 1 2 312.219 0.16 0.30 0.74
103 t-hono h n o -1 1 1 2 312.649 0.15 0.28 0.72
104 cs2 c s -1 1 2 280.778 0.03 0.20 1.68
105 hnnn h n -1 1 3 331.785 8.33 8.49 9.11
106 cs c s -1 1 1 172.218 -2.67 -2.67 -2.10
107 cn c n -1 1 1 181.350 -0.26 -0.26 0.01
108 so3 s o -1 1 3 346.943 -5.45 -5.15 -4.17
109 ccl2 c cl -1 1 2 177.357 -4.11 -3.98 -2.72
110 bn3pi b n -1 1 1 105.815 3.61 3.61 3.93
111 so2 s o -1 1 2 260.621 -3.13 -3.03 -2.39
112 no n o -1 1 1 152.745 2.15 2.15 2.31
113 so s o -1 1 1 126.465 0.95 0.95 1.27
114 n2o n o -1 2 1 270.849 6.51 6.59 7.00
115 c-hooo h o -1 1 3 233.089 -2.04 -1.85 -1.55
116 s2 s -1 2 104.251 -0.55 -0.55 0.33
117 p4 p -1 4 290.578 -4.02 -3.98 1.67
118 cl2 cl -1 2 59.750 -3.29 -3.28 -2.64
119 o2 o -1 2 120.824 2.32 2.32 2.44
120 f2 f -1 2 39.042 -3.04 -3.04 -2.97
121 t-hooo h o -1 1 3 233.297 -4.88 -4.71 -4.41
122 s2o s o -1 2 1 208.781 -3.49 -3.34 -2.05
123 p2 p -1 2 117.593 -0.45 -0.45 0.69
124 clf cl f -1 1 1 62.800 -2.09 -2.08 -1.88
125 no2 n o -1 1 2 227.882 5.13 5.17 5.54
126 clo cl o -1 1 1 65.447 -1.22 -1.21 -0.94
127 s3 s -1 3 168.364 -4.65 -4.41 -2.27
128 cl2o cl o -1 2 1 101.457 -3.68 -3.55 -2.60
129 s4-c2v s -1 4 234.348 -5.52 -4.94 -0.91
130 of o f -1 1 1 53.075 -0.31 -0.31 -0.22
131 c2 c -1 2 147.023 -12.11 -12.11 -11.75
132 oclo o cl -1 2 1 128.120 -0.03 0.08 0.64
133 f2o f o -1 2 1 93.780 -2.58 -2.50 -2.34
134 b2 b -1 2 67.459 -5.69 -5.69 -5.14
135 fo2 f o -1 1 2 134.721 -8.05 -7.94 -7.76
136 cloo cl o -1 1 2 126.385 -4.89 -4.69 -4.29
137 foof f o -1 2 2 152.369 -1.86 -1.63 -1.38
138 o3 o -1 3 147.428 -1.01 -0.97 -0.67
139 bn b n -1 1 1 105.239 -1.92 -1.92 -1.59
140 be2 be -1 2 2.669 -0.08 0.04 1.17
MD -1.21 -1.01 -0.43
MAD 2.31 2.19 1.98
RMSD 3.10 2.94 2.72