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W4-11 results

Density functional: VV10

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. VV10
1 h2 h -1 2 109.493 -4.61
2 alh3 al h -1 1 3 213.169 -9.74
3 alh al h -1 1 1 73.570 -4.19
4 sih4 si h -1 1 4 324.945 -12.64
5 bh3 b h -1 1 3 281.287 -3.16
6 bh b h -1 1 1 84.995 -3.71
7 ch2-trip c h -1 1 2 190.745 1.38
8 sih si h -1 1 1 73.921 -1.99
9 si2h6 si h -1 2 6 535.885 -18.80
10 ch3 c h -1 1 3 307.870 -0.50
11 ch4 c h -1 1 4 420.420 -4.89
12 b2h6 b h -1 2 6 607.023 -4.10
13 sih3f si h f -1 1 3 1 382.753 -11.89
14 ph3 p h -1 1 3 242.267 -5.00
15 c2h6 c h -1 2 6 713.080 -5.19
16 propane c h -1 3 8 1007.909 -5.83
17 ch2-sing c h -1 1 2 181.456 -3.38
18 ch c h -1 1 1 84.221 0.91
19 h2s h s -1 2 1 183.913 -5.56
20 hs h s -1 1 1 87.731 -1.23
21 c2h5f c h f -1 2 5 1 721.502 -1.09
22 ch3nh2 c n h -1 1 1 5 582.301 2.21
23 ch3f c f h -1 1 1 3 422.959 -0.91
24 propene c h -1 3 6 861.578 1.03
25 nh3 n h -1 1 3 298.018 1.60
26 ethanol c o h -1 2 1 6 811.241 -2.55
27 ch3nh c n h -1 1 1 4 474.629 8.58
28 c2h4 c h -1 2 4 564.095 0.84
29 methanol c o h -1 1 1 4 513.501 -2.10
30 hcl h cl -1 1 1 107.499 -3.95
31 nh2 n h -1 1 2 182.591 6.37
32 nh n h -1 1 1 83.096 6.70
33 ch2nh2 c n h -1 1 1 4 482.276 8.78
34 bhf2 b h f -1 1 1 2 410.973 0.56
35 h2o h o -1 2 1 232.974 -3.77
36 hf h f -1 1 1 141.640 -3.77
37 ch2ch c h -1 2 3 446.081 6.29
38 oh o h -1 1 1 107.208 1.25
39 propyne c h -1 3 4 705.605 6.01
40 acetaldehyde c o h -1 2 1 4 677.864 5.88
41 allene c h -1 3 4 704.100 10.28
42 sif4 si f -1 1 4 577.780 -14.53
43 bf3 b f -1 1 3 470.973 0.52
44 c2h3f c f h -1 2 1 3 573.892 6.07
45 oxirane c o h -1 2 1 4 651.526 5.59
46 ch2f2 c f h -1 1 2 2 437.668 2.26
47 alf3 al f -1 1 3 430.967 -8.32
48 bef2 be f -1 1 2 309.099 5.42
49 ch2c c h -1 2 2 359.934 5.34
50 n2h4 h n -1 4 2 438.281 10.82
51 ch2nh c n h -1 1 1 3 439.441 8.66
52 alf al f -1 1 1 163.780 -1.61
53 acetic c o h -1 2 2 4 804.017 8.55
54 c2h2 c h -1 2 2 405.525 4.77
55 h2co h c o -1 2 1 1 374.658 5.18
56 h2cn h c n -1 2 1 1 343.749 13.89
57 bf b f -1 1 1 182.517 0.93
58 becl2 be cl -1 1 2 225.274 2.09
59 t-hcoh c o h -1 1 1 2 322.477 3.18
60 alcl3 al cl -1 1 3 312.651 -12.20
61 c-hcoh c o h -1 1 1 2 317.647 3.67
62 alcl al cl -1 1 1 122.618 -3.49
63 ketene c o h -1 2 1 2 533.462 15.11
64 sif si f -1 1 1 142.710 1.52
65 formic c o h -1 1 2 2 501.899 9.15
66 hcnh c n h -1 1 1 2 336.249 14.88
67 glyoxal c o h -1 2 2 2 635.101 16.02
68 hcof c o f h -1 1 1 1 1 403.743 10.02
69 nh2cl n cl h -1 1 1 2 248.059 6.41
70 cf4 c f -1 1 4 478.760 5.14
71 hccf c f h -1 2 1 1 398.472 11.34
72 hcn h c n -1 1 1 1 313.418 11.59
73 hnc h c n -1 1 1 1 298.203 11.10
74 cch c h -1 2 1 266.163 7.05
75 hco h c o -1 1 1 1 279.422 10.52
76 co c o -1 1 1 259.727 4.93
77 oxirene c o h -1 2 1 2 456.072 13.22
78 f2co c o f -1 1 1 2 420.636 12.84
79 hocn c o n h -1 1 1 1 1 410.066 17.39
80 hooh h o -1 2 2 269.089 5.35
81 t-n2h2 h n -1 2 2 296.534 16.68
82 hnco c o n h -1 1 1 1 1 434.737 22.73
83 c-n2h2 h n -1 2 2 291.135 17.22
84 cf2 c f -1 1 2 258.782 7.85
85 co2 c o -1 1 2 390.141 16.64
86 fccf c f -1 2 2 386.087 17.67
87 dioxirane c o h -1 1 2 2 410.029 12.38
88 cf c f -1 1 1 132.721 8.06
89 ssh s h -1 2 1 165.128 3.31
90 hocl h o cl -1 1 1 1 166.229 3.33
91 nccn n c -1 2 2 502.037 33.89
92 n2 n -1 2 228.485 16.47
93 n2h n h -1 2 1 224.864 22.51
94 ocs o c s -1 1 1 1 335.747 15.11
95 sio si o -1 1 1 193.052 1.73
96 clcn cl c n -1 1 1 1 285.447 17.08
97 hoo h o -1 1 2 175.533 13.03
98 hcno c o n h -1 1 1 1 1 364.971 28.75
99 honc c o n h -1 1 1 1 1 350.149 19.42
100 hno h n o -1 1 1 1 205.890 13.85
101 hof h o f -1 1 1 1 158.653 7.63
102 c-hono h n o -1 1 1 2 312.219 24.11
103 t-hono h n o -1 1 1 2 312.649 24.57
104 cs2 c s -1 1 2 280.778 12.75
105 hnnn h n -1 1 3 331.785 39.34
106 cs c s -1 1 1 172.218 3.46
107 cn c n -1 1 1 181.350 15.68
108 so3 s o -1 1 3 346.943 13.08
109 ccl2 c cl -1 1 2 177.357 9.57
110 bn3pi b n -1 1 1 105.815 17.88
111 so2 s o -1 1 2 260.621 10.15
112 no n o -1 1 1 152.745 17.10
113 so s o -1 1 1 126.465 9.98
114 n2o n o -1 2 1 270.849 35.35
115 c-hooo h o -1 1 3 233.089 27.70
116 s2 s -1 2 104.251 6.98
117 p4 p -1 4 290.578 11.74
118 cl2 cl -1 2 59.750 1.91
119 o2 o -1 2 120.824 15.78
120 f2 f -1 2 39.042 9.24
121 t-hooo h o -1 1 3 233.297 28.91
122 s2o s o -1 2 1 208.781 11.10
123 p2 p -1 2 117.593 3.46
124 clf cl f -1 1 1 62.800 5.12
125 no2 n o -1 1 2 227.882 33.82
126 clo cl o -1 1 1 65.447 11.74
127 s3 s -1 3 168.364 9.43
128 cl2o cl o -1 2 1 101.457 11.83
129 s4-c2v s -1 4 234.348 15.26
130 of o f -1 1 1 53.075 14.43
131 c2 c -1 2 147.023 -5.94
132 oclo o cl -1 2 1 128.120 22.71
133 f2o f o -1 2 1 93.780 21.43
134 b2 b -1 2 67.459 6.37
135 fo2 f o -1 1 2 134.721 32.04
136 cloo cl o -1 1 2 126.385 27.84
137 foof f o -1 2 2 152.369 42.70
138 o3 o -1 3 147.428 26.81
139 bn b n -1 1 1 105.239 6.87
140 be2 be -1 2 2.669 6.85
MD 8.06
MAD 10.50
RMSD 13.65