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W4-11 results

Density functional: revTPSS0

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 4.56 4.56 4.60
2 alh3 al h -1 1 3 213.169 11.45 11.61 12.19
3 alh al h -1 1 1 73.570 1.41 1.41 1.76
4 sih4 si h -1 1 4 324.945 13.78 14.17 14.87
5 bh3 b h -1 1 3 281.287 8.77 8.87 9.20
6 bh b h -1 1 1 84.995 -0.56 -0.56 -0.40
7 ch2-trip c h -1 1 2 190.745 7.05 7.07 7.29
8 sih si h -1 1 1 73.921 3.01 3.01 3.30
9 si2h6 si h -1 2 6 535.885 20.29 21.51 24.29
10 ch3 c h -1 1 3 307.870 5.07 5.11 5.46
11 ch4 c h -1 1 4 420.420 3.78 3.84 4.31
12 b2h6 b h -1 2 6 607.023 16.70 17.48 18.61
13 sih3f si h f -1 1 3 1 382.753 3.66 4.29 4.84
14 ph3 p h -1 1 3 242.267 7.21 7.31 8.00
15 c2h6 c h -1 2 6 713.080 4.13 4.85 5.75
16 propane c h -1 3 8 1007.909 3.62 5.40 6.74
17 ch2-sing c h -1 1 2 181.456 -2.04 -2.03 -1.80
18 ch c h -1 1 1 84.221 1.71 1.71 1.84
19 h2s h s -1 2 1 183.913 -0.15 -0.13 0.30
20 hs h s -1 1 1 87.731 0.75 0.75 0.96
21 c2h5f c h f -1 2 5 1 721.502 -1.30 -0.23 0.44
22 ch3nh2 c n h -1 1 1 5 582.301 -1.38 -0.87 -0.11
23 ch3f c f h -1 1 1 3 422.959 -1.06 -0.73 -0.46
24 propene c h -1 3 6 861.578 -0.94 0.15 1.65
25 nh3 n h -1 1 3 298.018 -4.13 -4.11 -3.80
26 ethanol c o h -1 2 1 6 811.241 -7.17 -5.86 -5.01
27 ch3nh c n h -1 1 1 4 474.629 2.96 3.28 4.02
28 c2h4 c h -1 2 4 564.095 -1.05 -0.71 0.16
29 methanol c o h -1 1 1 4 513.501 -6.73 -6.29 -5.82
30 hcl h cl -1 1 1 107.499 -1.70 -1.70 -1.52
31 nh2 n h -1 1 2 182.591 0.10 0.11 0.31
32 nh n h -1 1 1 83.096 4.10 4.10 4.19
33 ch2nh2 c n h -1 1 1 4 482.276 0.00 0.34 1.08
34 bhf2 b h f -1 1 1 2 410.973 -9.86 -9.48 -9.30
35 h2o h o -1 2 1 232.974 -11.53 -11.53 -11.38
36 hf h f -1 1 1 141.640 -7.55 -7.55 -7.50
37 ch2ch c h -1 2 3 446.081 0.36 0.56 1.33
38 oh o h -1 1 1 107.208 -5.09 -5.09 -5.02
39 propyne c h -1 3 4 705.605 -7.15 -6.63 -5.26
40 acetaldehyde c o h -1 2 1 4 677.864 -9.18 -8.39 -7.49
41 allene c h -1 3 4 704.100 -4.18 -3.68 -2.21
42 sif4 si f -1 1 4 577.780 -31.30 -30.46 -29.72
43 bf3 b f -1 1 3 470.973 -20.01 -19.74 -19.35
44 c2h3f c f h -1 2 1 3 573.892 -6.04 -5.48 -4.73
45 oxirane c o h -1 2 1 4 651.526 -4.27 -3.55 -2.73
46 ch2f2 c f h -1 1 2 2 437.668 -6.62 -6.16 -5.92
47 alf3 al f -1 1 3 430.967 -25.43 -25.07 -24.40
48 bef2 be f -1 1 2 309.099 -13.80 -13.67 -13.38
49 ch2c c h -1 2 2 359.934 -5.90 -5.82 -5.08
50 n2h4 h n -1 4 2 438.281 -6.65 -6.32 -5.68
51 ch2nh c n h -1 1 1 3 439.441 -5.24 -5.06 -4.36
52 alf al f -1 1 1 163.780 -10.51 -10.51 -10.11
53 acetic c o h -1 2 2 4 804.017 -20.22 -18.98 -17.98
54 c2h2 c h -1 2 2 405.525 -8.64 -8.51 -7.91
55 h2co h c o -1 2 1 1 374.658 -9.37 -9.21 -8.82
56 h2cn h c n -1 2 1 1 343.749 -2.21 -2.13 -1.55
57 bf b f -1 1 1 182.517 -9.72 -9.72 -9.51
58 becl2 be cl -1 1 2 225.274 -2.67 -2.30 -0.76
59 t-hcoh c o h -1 1 1 2 322.477 -10.73 -10.63 -10.20
60 alcl3 al cl -1 1 3 312.651 -9.53 -8.39 -4.68
61 c-hcoh c o h -1 1 1 2 317.647 -10.75 -10.66 -10.21
62 alcl al cl -1 1 1 122.618 -5.38 -5.37 -3.74
63 ketene c o h -1 2 1 2 533.462 -12.16 -11.83 -10.97
64 sif si f -1 1 1 142.710 -6.14 -6.14 -5.78
65 formic c o h -1 1 2 2 501.899 -19.67 -19.28 -18.73
66 hcnh c n h -1 1 1 2 336.249 -4.46 -4.38 -3.81
67 glyoxal c o h -1 2 2 2 635.101 -23.10 -22.28 -21.36
68 hcof c o f h -1 1 1 1 1 403.743 -14.78 -14.54 -14.15
69 nh2cl n cl h -1 1 1 2 248.059 -4.60 -4.44 -3.68
70 cf4 c f -1 1 4 478.760 -19.72 -19.35 -18.79
71 hccf c f h -1 2 1 1 398.472 -12.39 -12.18 -11.58
72 hcn h c n -1 1 1 1 313.418 -12.13 -12.07 -11.67
73 hnc h c n -1 1 1 1 298.203 -11.12 -11.07 -10.60
74 cch c h -1 2 1 266.163 -9.33 -9.27 -8.74
75 hco h c o -1 1 1 1 279.422 -8.86 -8.79 -8.49
76 co c o -1 1 1 259.727 -16.37 -16.37 -16.13
77 oxirene c o h -1 2 1 2 456.072 -12.79 -12.36 -11.67
78 f2co c o f -1 1 1 2 420.636 -19.97 -19.76 -19.23
79 hocn c o n h -1 1 1 1 1 410.066 -20.62 -20.39 -19.79
80 hooh h o -1 2 2 269.089 -17.88 -17.74 -17.50
81 t-n2h2 h n -1 2 2 296.534 -9.73 -9.66 -9.15
82 hnco c o n h -1 1 1 1 1 434.737 -16.47 -16.27 -15.62
83 c-n2h2 h n -1 2 2 291.135 -9.80 -9.75 -9.22
84 cf2 c f -1 1 2 258.782 -11.39 -11.34 -11.02
85 co2 c o -1 1 2 390.141 -21.63 -21.56 -21.09
86 fccf c f -1 2 2 386.087 -16.61 -16.31 -15.71
87 dioxirane c o h -1 1 2 2 410.029 -13.89 -13.54 -13.05
88 cf c f -1 1 1 132.721 -3.60 -3.59 -3.43
89 ssh s h -1 2 1 165.128 -0.26 -0.12 1.39
90 hocl h o cl -1 1 1 1 166.229 -10.45 -10.39 -9.90
91 nccn n c -1 2 2 502.037 -24.96 -24.68 -23.50
92 n2 n -1 2 228.485 -15.21 -15.21 -14.97
93 n2h n h -1 2 1 224.864 -7.09 -7.08 -6.69
94 ocs o c s -1 1 1 1 335.747 -14.95 -14.84 -13.76
95 sio si o -1 1 1 193.052 -18.03 -18.02 -17.50
96 clcn cl c n -1 1 1 1 285.447 -13.58 -13.35 -12.37
97 hoo h o -1 1 2 175.533 -11.56 -11.53 -11.31
98 hcno c o n h -1 1 1 1 1 364.971 -15.67 -15.47 -14.83
99 honc c o n h -1 1 1 1 1 350.149 -18.18 -17.90 -17.28
100 hno h n o -1 1 1 1 205.890 -14.49 -14.45 -14.16
101 hof h o f -1 1 1 1 158.653 -12.75 -12.69 -12.55
102 c-hono h n o -1 1 1 2 312.219 -21.69 -21.54 -21.03
103 t-hono h n o -1 1 1 2 312.649 -22.01 -21.85 -21.37
104 cs2 c s -1 1 2 280.778 -9.66 -9.47 -7.33
105 hnnn h n -1 1 3 331.785 -13.31 -13.13 -12.42
106 cs c s -1 1 1 172.218 -11.88 -11.88 -11.12
107 cn c n -1 1 1 181.350 -14.54 -14.54 -14.22
108 so3 s o -1 1 3 346.943 -32.30 -31.98 -30.71
109 ccl2 c cl -1 1 2 177.357 -6.17 -6.04 -4.30
110 bn3pi b n -1 1 1 105.815 -4.49 -4.49 -4.08
111 so2 s o -1 1 2 260.621 -25.33 -25.22 -24.40
112 no n o -1 1 1 152.745 -11.99 -11.99 -11.81
113 so s o -1 1 1 126.465 -8.50 -8.50 -8.09
114 n2o n o -1 2 1 270.849 -17.92 -17.83 -17.36
115 c-hooo h o -1 1 3 233.089 -21.18 -20.98 -20.64
116 s2 s -1 2 104.251 -1.79 -1.79 -0.52
117 p4 p -1 4 290.578 -0.55 -0.51 8.06
118 cl2 cl -1 2 59.750 -2.38 -2.37 -1.48
119 o2 o -1 2 120.824 -10.58 -10.58 -10.44
120 f2 f -1 2 39.042 -8.96 -8.96 -8.88
121 t-hooo h o -1 1 3 233.297 -22.43 -22.22 -21.89
122 s2o s o -1 2 1 208.781 -17.75 -17.59 -15.75
123 p2 p -1 2 117.593 -8.65 -8.65 -6.93
124 clf cl f -1 1 1 62.800 -5.16 -5.15 -4.90
125 no2 n o -1 1 2 227.882 -17.44 -17.39 -16.96
126 clo cl o -1 1 1 65.447 -5.37 -5.36 -5.02
127 s3 s -1 3 168.364 -10.67 -10.41 -7.19
128 cl2o cl o -1 2 1 101.457 -10.82 -10.68 -9.38
129 s4-c2v s -1 4 234.348 -15.89 -15.27 -9.11
130 of o f -1 1 1 53.075 -6.16 -6.16 -6.05
131 c2 c -1 2 147.023 -39.62 -39.62 -39.16
132 oclo o cl -1 2 1 128.120 -15.55 -15.43 -14.72
133 f2o f o -1 2 1 93.780 -13.85 -13.77 -13.58
134 b2 b -1 2 67.459 -11.79 -11.79 -11.03
135 fo2 f o -1 1 2 134.721 -18.40 -18.28 -18.08
136 cloo cl o -1 1 2 126.385 -14.52 -14.32 -13.78
137 foof f o -1 2 2 152.369 -23.23 -22.97 -22.69
138 o3 o -1 3 147.428 -31.85 -31.81 -31.46
139 bn b n -1 1 1 105.239 -30.44 -30.44 -30.04
140 be2 be -1 2 2.669 1.26 1.38 3.03
MD -9.09 -8.87 -8.11
MAD 10.89 10.77 10.40
RMSD 13.43 13.30 12.92