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W4-11 results

Density functional: r2SCAN-3c

Reference values and deviations (result - reference) of the respective functional in kcal/mol.

# Systems Stoichiometry Ref. r2SCAN-3c
1 h2 h -1 2 109.493 0.22
2 alh3 al h -1 1 3 213.169 1.71
3 alh al h -1 1 1 73.570 -3.10
4 sih4 si h -1 1 4 324.945 0.01
5 bh3 b h -1 1 3 281.287 4.08
6 bh b h -1 1 1 84.995 -4.43
7 ch2-trip c h -1 1 2 190.745 8.23
8 sih si h -1 1 1 73.921 -5.74
9 si2h6 si h -1 2 6 535.885 1.42
10 ch3 c h -1 1 3 307.870 6.38
11 ch4 c h -1 1 4 420.420 2.10
12 b2h6 b h -1 2 6 607.023 10.15
13 sih3f si h f -1 1 3 1 382.753 -5.41
14 ph3 p h -1 1 3 242.267 -3.14
15 c2h6 c h -1 2 6 713.080 4.30
16 propane c h -1 3 8 1007.909 6.45
17 ch2-sing c h -1 1 2 181.456 -6.22
18 ch c h -1 1 1 84.221 -11.10
19 h2s h s -1 2 1 183.913 -3.66
20 hs h s -1 1 1 87.731 -6.39
21 c2h5f c h f -1 2 5 1 721.502 3.03
22 ch3nh2 c n h -1 1 1 5 582.301 -2.36
23 ch3f c f h -1 1 1 3 422.959 -0.09
24 propene c h -1 3 6 861.578 5.34
25 nh3 n h -1 1 3 298.018 -3.72
26 ethanol c o h -1 2 1 6 811.241 2.06
27 ch3nh c n h -1 1 1 4 474.629 3.31
28 c2h4 c h -1 2 4 564.095 2.54
29 methanol c o h -1 1 1 4 513.501 -0.56
30 hcl h cl -1 1 1 107.499 -3.09
31 nh2 n h -1 1 2 182.591 1.00
32 nh n h -1 1 1 83.096 1.34
33 ch2nh2 c n h -1 1 1 4 482.276 2.45
34 bhf2 b h f -1 1 1 2 410.973 0.47
35 h2o h o -1 2 1 232.974 -2.78
36 hf h f -1 1 1 141.640 -3.22
37 ch2ch c h -1 2 3 446.081 6.80
38 oh o h -1 1 1 107.208 -11.79
39 propyne c h -1 3 4 705.605 1.39
40 acetaldehyde c o h -1 2 1 4 677.864 2.53
41 allene c h -1 3 4 704.100 6.25
42 sif4 si f -1 1 4 577.780 -23.03
43 bf3 b f -1 1 3 470.973 -2.10
44 c2h3f c f h -1 2 1 3 573.892 2.78
45 oxirane c o h -1 2 1 4 651.526 2.83
46 ch2f2 c f h -1 1 2 2 437.668 -1.25
47 alf3 al f -1 1 3 430.967 -11.59
48 bef2 be f -1 1 2 309.099 -3.98
49 ch2c c h -1 2 2 359.934 -0.85
50 n2h4 h n -1 4 2 438.281 -8.98
51 ch2nh c n h -1 1 1 3 439.441 -3.08
52 alf al f -1 1 1 163.780 -5.77
53 acetic c o h -1 2 2 4 804.017 2.78
54 c2h2 c h -1 2 2 405.525 -1.98
55 h2co h c o -1 2 1 1 374.658 -1.32
56 h2cn h c n -1 2 1 1 343.749 1.27
57 bf b f -1 1 1 182.517 -2.01
58 becl2 be cl -1 1 2 225.274 1.00
59 t-hcoh c o h -1 1 1 2 322.477 -2.67
60 alcl3 al cl -1 1 3 312.651 -3.78
61 c-hcoh c o h -1 1 1 2 317.647 -2.96
62 alcl al cl -1 1 1 122.618 -3.05
63 ketene c o h -1 2 1 2 533.462 4.64
64 sif si f -1 1 1 142.710 -8.64
65 formic c o h -1 1 2 2 501.899 -0.35
66 hcnh c n h -1 1 1 2 336.249 0.97
67 glyoxal c o h -1 2 2 2 635.101 -0.38
68 hcof c o f h -1 1 1 1 1 403.743 -0.37
69 nh2cl n cl h -1 1 1 2 248.059 -7.96
70 cf4 c f -1 1 4 478.760 -4.30
71 hccf c f h -1 2 1 1 398.472 -1.09
72 hcn h c n -1 1 1 1 313.418 -6.71
73 hnc h c n -1 1 1 1 298.203 -6.37
74 cch c h -1 2 1 266.163 0.29
75 hco h c o -1 1 1 1 279.422 1.82
76 co c o -1 1 1 259.727 -6.45
77 oxirene c o h -1 2 1 2 456.072 -0.39
78 f2co c o f -1 1 1 2 420.636 -0.70
79 hocn c o n h -1 1 1 1 1 410.066 -5.31
80 hooh h o -1 2 2 269.089 -2.45
81 t-n2h2 h n -1 2 2 296.534 -9.46
82 hnco c o n h -1 1 1 1 1 434.737 0.46
83 c-n2h2 h n -1 2 2 291.135 -9.47
84 cf2 c f -1 1 2 258.782 -2.27
85 co2 c o -1 1 2 390.141 0.51
86 fccf c f -1 2 2 386.087 -1.49
87 dioxirane c o h -1 1 2 2 410.029 -1.16
88 cf c f -1 1 1 132.721 -5.93
89 ssh s h -1 2 1 165.128 -2.13
90 hocl h o cl -1 1 1 1 166.229 -7.01
91 nccn n c -1 2 2 502.037 -9.12
92 n2 n -1 2 228.485 -12.11
93 n2h n h -1 2 1 224.864 -4.20
94 ocs o c s -1 1 1 1 335.747 0.31
95 sio si o -1 1 1 193.052 -9.05
96 clcn cl c n -1 1 1 1 285.447 -7.34
97 hoo h o -1 1 2 175.533 2.99
98 hcno c o n h -1 1 1 1 1 364.971 0.71
99 honc c o n h -1 1 1 1 1 350.149 -6.56
100 hno h n o -1 1 1 1 205.890 -7.41
101 hof h o f -1 1 1 1 158.653 -1.28
102 c-hono h n o -1 1 1 2 312.219 -3.94
103 t-hono h n o -1 1 1 2 312.649 -3.29
104 cs2 c s -1 1 2 280.778 -0.01
105 hnnn h n -1 1 3 331.785 -5.50
106 cs c s -1 1 1 172.218 -6.75
107 cn c n -1 1 1 181.350 -5.35
108 so3 s o -1 1 3 346.943 -38.54
109 ccl2 c cl -1 1 2 177.357 -1.96
110 bn3pi b n -1 1 1 105.815 -30.90
111 so2 s o -1 1 2 260.621 -26.99
112 no n o -1 1 1 152.745 -9.32
113 so s o -1 1 1 126.465 -3.74
114 n2o n o -1 2 1 270.849 -3.38
115 c-hooo h o -1 1 3 233.089 6.70
116 s2 s -1 2 104.251 0.88
117 p4 p -1 4 290.578 -10.19
118 cl2 cl -1 2 59.750 -5.25
119 o2 o -1 2 120.824 6.38
120 f2 f -1 2 39.042 -0.68
121 t-hooo h o -1 1 3 233.297 7.52
122 s2o s o -1 2 1 208.781 -15.30
123 p2 p -1 2 117.593 -8.80
124 clf cl f -1 1 1 62.800 -6.20
125 no2 n o -1 1 2 227.882 3.86
126 clo cl o -1 1 1 65.447 -8.37
127 s3 s -1 3 168.364 -6.45
128 cl2o cl o -1 2 1 101.457 -8.73
129 s4-c2v s -1 4 234.348 -4.69
130 of o f -1 1 1 53.075 -4.78
131 c2 c -1 2 147.023 -25.45
132 oclo o cl -1 2 1 128.120 -15.80
133 f2o f o -1 2 1 93.780 2.84
134 b2 b -1 2 67.459 3.10
135 fo2 f o -1 1 2 134.721 8.68
136 cloo cl o -1 1 2 126.385 7.31
137 foof f o -1 2 2 152.369 11.21
138 o3 o -1 3 147.428 -0.24
139 bn b n -1 1 1 105.239 -15.16
140 be2 be -1 2 2.669 5.53
MD -2.91
MAD 5.35
RMSD 7.88