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W4-11 results

Density functional: MPWKCIS1K

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 -1.93 -1.93 -1.88
2 alh3 al h -1 1 3 213.169 -4.07 -3.85 -2.74
3 alh al h -1 1 1 73.570 -2.99 -2.99 -2.36
4 sih4 si h -1 1 4 324.945 -4.57 -3.96 -2.75
5 bh3 b h -1 1 3 281.287 2.75 2.89 3.40
6 bh b h -1 1 1 84.995 -2.96 -2.95 -2.70
7 ch2-trip c h -1 1 2 190.745 4.48 4.51 4.84
8 sih si h -1 1 1 73.921 -1.46 -1.46 -0.95
9 si2h6 si h -1 2 6 535.885 -6.10 -4.29 1.36
10 ch3 c h -1 1 3 307.870 4.36 4.43 4.95
11 ch4 c h -1 1 4 420.420 3.33 3.43 4.12
12 b2h6 b h -1 2 6 607.023 8.17 9.34 11.15
13 sih3f si h f -1 1 3 1 382.753 -10.99 -10.03 -8.97
14 ph3 p h -1 1 3 242.267 -0.77 -0.62 0.52
15 c2h6 c h -1 2 6 713.080 6.27 7.32 8.67
16 propane c h -1 3 8 1007.909 8.40 10.92 12.99
17 ch2-sing c h -1 1 2 181.456 -2.28 -2.27 -1.92
18 ch c h -1 1 1 84.221 -0.90 -0.90 -0.71
19 h2s h s -1 2 1 183.913 -0.52 -0.49 0.22
20 hs h s -1 1 1 87.731 0.68 0.68 1.03
21 c2h5f c h f -1 2 5 1 721.502 0.51 2.06 3.11
22 ch3nh2 c n h -1 1 1 5 582.301 2.87 3.63 4.75
23 ch3f c f h -1 1 1 3 422.959 -2.33 -1.79 -1.42
24 propene c h -1 3 6 861.578 5.61 7.13 9.51
25 nh3 n h -1 1 3 298.018 0.26 0.28 0.74
26 ethanol c o h -1 2 1 6 811.241 0.76 2.63 3.94
27 ch3nh c n h -1 1 1 4 474.629 4.91 5.39 6.49
28 c2h4 c h -1 2 4 564.095 2.42 2.91 4.28
29 methanol c o h -1 1 1 4 513.501 -1.75 -1.08 -0.42
30 hcl h cl -1 1 1 107.499 -0.88 -0.87 -0.59
31 nh2 n h -1 1 2 182.591 1.56 1.56 1.86
32 nh n h -1 1 1 83.096 1.40 1.40 1.54
33 ch2nh2 c n h -1 1 1 4 482.276 4.96 5.45 6.58
34 bhf2 b h f -1 1 1 2 410.973 -7.83 -7.23 -6.93
35 h2o h o -1 2 1 232.974 -4.14 -4.14 -3.92
36 hf h f -1 1 1 141.640 -4.77 -4.77 -4.70
37 ch2ch c h -1 2 3 446.081 3.98 4.27 5.49
38 oh o h -1 1 1 107.208 -0.94 -0.94 -0.84
39 propyne c h -1 3 4 705.605 2.14 2.84 5.06
40 acetaldehyde c o h -1 2 1 4 677.864 -1.45 -0.35 1.11
41 allene c h -1 3 4 704.100 4.33 4.98 7.37
42 sif4 si f -1 1 4 577.780 -31.07 -29.76 -28.33
43 bf3 b f -1 1 3 470.973 -12.67 -12.25 -11.61
44 c2h3f c f h -1 2 1 3 573.892 -2.12 -1.33 -0.09
45 oxirane c o h -1 2 1 4 651.526 -0.27 0.81 2.08
46 ch2f2 c f h -1 1 2 2 437.668 -7.58 -6.85 -6.53
47 alf3 al f -1 1 3 430.967 -24.01 -23.49 -22.11
48 bef2 be f -1 1 2 309.099 -9.40 -9.21 -8.71
49 ch2c c h -1 2 2 359.934 -0.76 -0.64 0.55
50 n2h4 h n -1 4 2 438.281 -0.01 0.48 1.39
51 ch2nh c n h -1 1 1 3 439.441 -1.69 -1.42 -0.36
52 alf al f -1 1 1 163.780 -9.31 -9.31 -8.51
53 acetic c o h -1 2 2 4 804.017 -5.41 -3.70 -2.02
54 c2h2 c h -1 2 2 405.525 -2.54 -2.36 -1.36
55 h2co h c o -1 2 1 1 374.658 -5.48 -5.23 -4.63
56 h2cn h c n -1 2 1 1 343.749 -0.00 0.12 1.02
57 bf b f -1 1 1 182.517 -5.92 -5.92 -5.57
58 becl2 be cl -1 1 2 225.274 0.57 1.16 4.05
59 t-hcoh c o h -1 1 1 2 322.477 -5.65 -5.50 -4.83
60 alcl3 al cl -1 1 3 312.651 -9.74 -7.94 -0.01
61 c-hcoh c o h -1 1 1 2 317.647 -5.73 -5.58 -4.90
62 alcl al cl -1 1 1 122.618 -4.45 -4.43 -0.59
63 ketene c o h -1 2 1 2 533.462 -1.77 -1.34 0.10
64 sif si f -1 1 1 142.710 -7.79 -7.79 -7.12
65 formic c o h -1 1 2 2 501.899 -8.61 -7.99 -7.15
66 hcnh c n h -1 1 1 2 336.249 -0.76 -0.64 0.26
67 glyoxal c o h -1 2 2 2 635.101 -11.09 -9.88 -8.38
68 hcof c o f h -1 1 1 1 1 403.743 -9.69 -9.30 -8.71
69 nh2cl n cl h -1 1 1 2 248.059 -2.70 -2.44 -1.20
70 cf4 c f -1 1 4 478.760 -16.94 -16.35 -15.52
71 hccf c f h -1 2 1 1 398.472 -5.14 -4.82 -3.83
72 hcn h c n -1 1 1 1 313.418 -7.62 -7.53 -6.88
73 hnc h c n -1 1 1 1 298.203 -5.23 -5.16 -4.41
74 cch c h -1 2 1 266.163 -3.00 -2.90 -2.01
75 hco h c o -1 1 1 1 279.422 -4.83 -4.72 -4.25
76 co c o -1 1 1 259.727 -10.24 -10.24 -9.84
77 oxirene c o h -1 2 1 2 456.072 -6.60 -5.95 -4.83
78 f2co c o f -1 1 1 2 420.636 -12.89 -12.55 -11.73
79 hocn c o n h -1 1 1 1 1 410.066 -8.98 -8.62 -7.67
80 hooh h o -1 2 2 269.089 -11.21 -10.99 -10.64
81 t-n2h2 h n -1 2 2 296.534 -6.50 -6.39 -5.63
82 hnco c o n h -1 1 1 1 1 434.737 -5.26 -4.98 -3.92
83 c-n2h2 h n -1 2 2 291.135 -6.68 -6.59 -5.79
84 cf2 c f -1 1 2 258.782 -11.52 -11.45 -10.95
85 co2 c o -1 1 2 390.141 -10.14 -10.03 -9.28
86 fccf c f -1 2 2 386.087 -8.22 -7.78 -6.77
87 dioxirane c o h -1 1 2 2 410.029 -13.44 -12.88 -12.15
88 cf c f -1 1 1 132.721 -4.46 -4.46 -4.19
89 ssh s h -1 2 1 165.128 -0.38 -0.17 2.88
90 hocl h o cl -1 1 1 1 166.229 -7.75 -7.66 -6.85
91 nccn n c -1 2 2 502.037 -13.53 -13.14 -11.19
92 n2 n -1 2 228.485 -11.65 -11.65 -11.26
93 n2h n h -1 2 1 224.864 -4.31 -4.28 -3.69
94 ocs o c s -1 1 1 1 335.747 -7.33 -7.15 -5.21
95 sio si o -1 1 1 193.052 -15.77 -15.76 -14.75
96 clcn cl c n -1 1 1 1 285.447 -7.59 -7.24 -5.52
97 hoo h o -1 1 2 175.533 -7.39 -7.33 -7.01
98 hcno c o n h -1 1 1 1 1 364.971 -8.19 -7.92 -6.87
99 honc c o n h -1 1 1 1 1 350.149 -9.37 -8.94 -7.97
100 hno h n o -1 1 1 1 205.890 -11.44 -11.39 -10.95
101 hof h o f -1 1 1 1 158.653 -12.77 -12.69 -12.48
102 c-hono h n o -1 1 1 2 312.219 -15.65 -15.42 -14.65
103 t-hono h n o -1 1 1 2 312.649 -16.12 -15.90 -15.14
104 cs2 c s -1 1 2 280.778 -5.36 -5.06 -1.13
105 hnnn h n -1 1 3 331.785 -8.70 -8.44 -7.34
106 cs c s -1 1 1 172.218 -9.21 -9.21 -7.76
107 cn c n -1 1 1 181.350 -11.81 -11.81 -11.27
108 so3 s o -1 1 3 346.943 -24.07 -23.57 -21.35
109 ccl2 c cl -1 1 2 177.357 -5.35 -5.13 -1.95
110 bn3pi b n -1 1 1 105.815 -0.08 -0.08 0.64
111 so2 s o -1 1 2 260.621 -20.64 -20.46 -19.01
112 no n o -1 1 1 152.745 -9.06 -9.06 -8.78
113 so s o -1 1 1 126.465 -6.65 -6.64 -5.92
114 n2o n o -1 2 1 270.849 -13.18 -13.03 -12.29
115 c-hooo h o -1 1 3 233.089 -18.85 -18.53 -18.03
116 s2 s -1 2 104.251 -1.05 -1.04 1.64
117 p4 p -1 4 290.578 -3.33 -3.27 15.59
118 cl2 cl -1 2 59.750 -3.81 -3.79 -2.04
119 o2 o -1 2 120.824 -6.96 -6.96 -6.74
120 f2 f -1 2 39.042 -15.81 -15.80 -15.69
121 t-hooo h o -1 1 3 233.297 -20.56 -20.27 -19.75
122 s2o s o -1 2 1 208.781 -15.82 -15.56 -11.92
123 p2 p -1 2 117.593 -9.81 -9.81 -5.98
124 clf cl f -1 1 1 62.800 -8.41 -8.41 -7.99
125 no2 n o -1 1 2 227.882 -13.38 -13.30 -12.64
126 clo cl o -1 1 1 65.447 -5.59 -5.59 -4.99
127 s3 s -1 3 168.364 -10.87 -10.45 -4.02
128 cl2o cl o -1 2 1 101.457 -13.27 -13.05 -10.75
129 s4-c2v s -1 4 234.348 -18.66 -17.66 -5.69
130 of o f -1 1 1 53.075 -9.13 -9.13 -8.98
131 c2 c -1 2 147.023 -37.70 -37.69 -36.91
132 oclo o cl -1 2 1 128.120 -14.80 -14.60 -13.39
133 f2o f o -1 2 1 93.780 -21.49 -21.36 -21.09
134 b2 b -1 2 67.459 -6.77 -6.77 -5.29
135 fo2 f o -1 1 2 134.721 -21.69 -21.49 -21.19
136 cloo cl o -1 1 2 126.385 -21.98 -21.64 -20.76
137 foof f o -1 2 2 152.369 -34.27 -33.87 -33.45
138 o3 o -1 3 147.428 -34.01 -33.94 -33.41
139 bn b n -1 1 1 105.239 -27.37 -27.36 -26.65
140 be2 be -1 2 2.669 2.22 2.42 5.65
MD -7.08 -6.74 -5.38
MAD 8.17 8.07 7.54
RMSD 11.00 10.84 10.31