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W4-11 results

Density functional: B2GPPLYP

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 -1.22 -1.22 -1.20
2 alh3 al h -1 1 3 213.169 -1.06 -0.97 -0.53
3 alh al h -1 1 1 73.570 -1.56 -1.55 -1.30
4 sih4 si h -1 1 4 324.945 -2.14 -1.87 -1.41
5 bh3 b h -1 1 3 281.287 1.69 1.75 1.95
6 bh b h -1 1 1 84.995 -2.04 -2.04 -1.94
7 ch2-trip c h -1 1 2 190.745 -0.22 -0.20 -0.07
8 sih si h -1 1 1 73.921 -0.83 -0.83 -0.63
9 si2h6 si h -1 2 6 535.885 -4.69 -3.92 -1.67
10 ch3 c h -1 1 3 307.870 -0.34 -0.30 -0.10
11 ch4 c h -1 1 4 420.420 -1.84 -1.80 -1.53
12 b2h6 b h -1 2 6 607.023 0.30 0.80 1.49
13 sih3f si h f -1 1 3 1 382.753 -2.45 -2.04 -1.65
14 ph3 p h -1 1 3 242.267 -1.80 -1.74 -1.29
15 c2h6 c h -1 2 6 713.080 -3.14 -2.69 -2.18
16 propane c h -1 3 8 1007.909 -5.02 -3.95 -3.20
17 ch2-sing c h -1 1 2 181.456 -3.30 -3.29 -3.15
18 ch c h -1 1 1 84.221 -1.19 -1.19 -1.12
19 h2s h s -1 2 1 183.913 -2.94 -2.92 -2.64
20 hs h s -1 1 1 87.731 -1.00 -1.00 -0.86
21 c2h5f c h f -1 2 5 1 721.502 -3.85 -3.19 -2.82
22 ch3nh2 c n h -1 1 1 5 582.301 -2.30 -1.97 -1.55
23 ch3f c f h -1 1 1 3 422.959 -2.27 -2.04 -1.91
24 propene c h -1 3 6 861.578 -4.01 -3.36 -2.46
25 nh3 n h -1 1 3 298.018 -1.29 -1.28 -1.10
26 ethanol c o h -1 2 1 6 811.241 -5.23 -4.43 -3.96
27 ch3nh c n h -1 1 1 4 474.629 -0.96 -0.75 -0.33
28 c2h4 c h -1 2 4 564.095 -2.67 -2.46 -1.93
29 methanol c o h -1 1 1 4 513.501 -3.59 -3.30 -3.06
30 hcl h cl -1 1 1 107.499 -1.94 -1.94 -1.83
31 nh2 n h -1 1 2 182.591 -0.01 -0.00 0.11
32 nh n h -1 1 1 83.096 0.63 0.63 0.68
33 ch2nh2 c n h -1 1 1 4 482.276 -0.56 -0.36 0.08
34 bhf2 b h f -1 1 1 2 410.973 0.21 0.47 0.57
35 h2o h o -1 2 1 232.974 -2.99 -2.99 -2.90
36 hf h f -1 1 1 141.640 -2.26 -2.26 -2.23
37 ch2ch c h -1 2 3 446.081 -2.18 -2.05 -1.58
38 oh o h -1 1 1 107.208 -1.20 -1.20 -1.16
39 propyne c h -1 3 4 705.605 -2.36 -2.06 -1.21
40 acetaldehyde c o h -1 2 1 4 677.864 -3.44 -2.97 -2.43
41 allene c h -1 3 4 704.100 -2.49 -2.22 -1.28
42 sif4 si f -1 1 4 577.780 -7.51 -6.95 -6.42
43 bf3 b f -1 1 3 470.973 -1.01 -0.83 -0.59
44 c2h3f c f h -1 2 1 3 573.892 -3.14 -2.80 -2.34
45 oxirane c o h -1 2 1 4 651.526 -4.22 -3.76 -3.30
46 ch2f2 c f h -1 1 2 2 437.668 -3.01 -2.69 -2.59
47 alf3 al f -1 1 3 430.967 -4.60 -4.38 -3.84
48 bef2 be f -1 1 2 309.099 1.51 1.60 1.79
49 ch2c c h -1 2 2 359.934 -3.03 -2.98 -2.51
50 n2h4 h n -1 4 2 438.281 -1.71 -1.50 -1.15
51 ch2nh c n h -1 1 1 3 439.441 -1.95 -1.84 -1.43
52 alf al f -1 1 1 163.780 -1.94 -1.94 -1.62
53 acetic c o h -1 2 2 4 804.017 -5.14 -4.41 -3.80
54 c2h2 c h -1 2 2 405.525 -1.75 -1.67 -1.28
55 h2co h c o -1 2 1 1 374.658 -2.42 -2.31 -2.08
56 h2cn h c n -1 2 1 1 343.749 -1.57 -1.52 -1.16
57 bf b f -1 1 1 182.517 -0.99 -0.99 -0.85
58 becl2 be cl -1 1 2 225.274 1.49 1.75 2.87
59 t-hcoh c o h -1 1 1 2 322.477 -3.77 -3.70 -3.44
60 alcl3 al cl -1 1 3 312.651 -6.29 -5.51 -2.32
61 c-hcoh c o h -1 1 1 2 317.647 -3.82 -3.75 -3.49
62 alcl al cl -1 1 1 122.618 -2.55 -2.54 -0.96
63 ketene c o h -1 2 1 2 533.462 -1.04 -0.86 -0.30
64 sif si f -1 1 1 142.710 -0.92 -0.92 -0.66
65 formic c o h -1 1 2 2 501.899 -3.46 -3.20 -2.89
66 hcnh c n h -1 1 1 2 336.249 -0.36 -0.31 0.04
67 glyoxal c o h -1 2 2 2 635.101 -4.36 -3.84 -3.29
68 hcof c o f h -1 1 1 1 1 403.743 -2.54 -2.38 -2.15
69 nh2cl n cl h -1 1 1 2 248.059 -2.73 -2.61 -2.14
70 cf4 c f -1 1 4 478.760 -5.76 -5.50 -5.19
71 hccf c f h -1 2 1 1 398.472 -1.91 -1.77 -1.39
72 hcn h c n -1 1 1 1 313.418 -0.87 -0.83 -0.58
73 hnc h c n -1 1 1 1 298.203 -1.01 -0.98 -0.68
74 cch c h -1 2 1 266.163 -4.12 -4.08 -3.73
75 hco h c o -1 1 1 1 279.422 -0.62 -0.57 -0.39
76 co c o -1 1 1 259.727 -2.31 -2.31 -2.16
77 oxirene c o h -1 2 1 2 456.072 -4.78 -4.50 -4.07
78 f2co c o f -1 1 1 2 420.636 -3.30 -3.16 -2.85
79 hocn c o n h -1 1 1 1 1 410.066 -1.80 -1.65 -1.29
80 hooh h o -1 2 2 269.089 -5.70 -5.61 -5.48
81 t-n2h2 h n -1 2 2 296.534 -2.59 -2.54 -2.24
82 hnco c o n h -1 1 1 1 1 434.737 0.46 0.58 0.99
83 c-n2h2 h n -1 2 2 291.135 -2.69 -2.65 -2.34
84 cf2 c f -1 1 2 258.782 -3.53 -3.49 -3.30
85 co2 c o -1 1 2 390.141 -0.97 -0.92 -0.63
86 fccf c f -1 2 2 386.087 -2.43 -2.24 -1.86
87 dioxirane c o h -1 1 2 2 410.029 -6.16 -5.91 -5.64
88 cf c f -1 1 1 132.721 -0.64 -0.64 -0.53
89 ssh s h -1 2 1 165.128 -3.51 -3.42 -2.19
90 hocl h o cl -1 1 1 1 166.229 -4.44 -4.40 -4.08
91 nccn n c -1 2 2 502.037 0.75 0.92 1.68
92 n2 n -1 2 228.485 -0.82 -0.82 -0.67
93 n2h n h -1 2 1 224.864 -0.44 -0.43 -0.20
94 ocs o c s -1 1 1 1 335.747 -0.96 -0.88 -0.12
95 sio si o -1 1 1 193.052 -2.36 -2.36 -1.95
96 clcn cl c n -1 1 1 1 285.447 -1.45 -1.30 -0.63
97 hoo h o -1 1 2 175.533 -4.00 -3.97 -3.85
98 hcno c o n h -1 1 1 1 1 364.971 0.39 0.51 0.91
99 honc c o n h -1 1 1 1 1 350.149 -3.07 -2.88 -2.52
100 hno h n o -1 1 1 1 205.890 -4.18 -4.15 -3.98
101 hof h o f -1 1 1 1 158.653 -5.40 -5.36 -5.28
102 c-hono h n o -1 1 1 2 312.219 -4.79 -4.69 -4.40
103 t-hono h n o -1 1 1 2 312.649 -4.95 -4.86 -4.57
104 cs2 c s -1 1 2 280.778 -1.58 -1.45 0.07
105 hnnn h n -1 1 3 331.785 2.15 2.27 2.69
106 cs c s -1 1 1 172.218 -3.98 -3.98 -3.40
107 cn c n -1 1 1 181.350 -4.54 -4.54 -4.33
108 so3 s o -1 1 3 346.943 -7.81 -7.59 -6.73
109 ccl2 c cl -1 1 2 177.357 -5.28 -5.18 -3.94
110 bn3pi b n -1 1 1 105.815 1.20 1.20 1.49
111 so2 s o -1 1 2 260.621 -5.61 -5.54 -4.97
112 no n o -1 1 1 152.745 -1.05 -1.05 -0.94
113 so s o -1 1 1 126.465 -1.08 -1.08 -0.79
114 n2o n o -1 2 1 270.849 1.11 1.17 1.46
115 c-hooo h o -1 1 3 233.089 -9.29 -9.15 -8.96
116 s2 s -1 2 104.251 -1.77 -1.77 -0.68
117 p4 p -1 4 290.578 -5.14 -5.11 2.55
118 cl2 cl -1 2 59.750 -3.65 -3.64 -2.94
119 o2 o -1 2 120.824 -0.74 -0.74 -0.65
120 f2 f -1 2 39.042 -6.09 -6.08 -6.04
121 t-hooo h o -1 1 3 233.297 -14.69 -14.57 -14.38
122 s2o s o -1 2 1 208.781 -6.09 -5.97 -4.52
123 p2 p -1 2 117.593 -2.63 -2.63 -1.06
124 clf cl f -1 1 1 62.800 -3.48 -3.48 -3.31
125 no2 n o -1 1 2 227.882 -0.58 -0.54 -0.28
126 clo cl o -1 1 1 65.447 -4.05 -4.05 -3.81
127 s3 s -1 3 168.364 -6.84 -6.66 -4.11
128 cl2o cl o -1 2 1 101.457 -5.97 -5.87 -4.98
129 s4-c2v s -1 4 234.348 -8.28 -7.85 -3.17
130 of o f -1 1 1 53.075 -3.75 -3.74 -3.68
131 c2 c -1 2 147.023 -14.55 -14.55 -14.24
132 oclo o cl -1 2 1 128.120 -4.15 -4.06 -3.59
133 f2o f o -1 2 1 93.780 -7.77 -7.72 -7.62
134 b2 b -1 2 67.459 -7.63 -7.63 -7.04
135 fo2 f o -1 1 2 134.721 -16.60 -16.51 -16.40
136 cloo cl o -1 1 2 126.385 -10.53 -10.39 -10.06
137 foof f o -1 2 2 152.369 -11.64 -11.47 -11.32
138 o3 o -1 3 147.428 -7.74 -7.71 -7.50
139 bn b n -1 1 1 105.239 -5.38 -5.38 -5.10
140 be2 be -1 2 2.669 -0.80 -0.71 0.55
MD -3.13 -2.99 -2.46
MAD 3.30 3.18 2.77
RMSD 4.36 4.24 3.88