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S66 results

Density functional: TPSS1KCIS

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.

/table>
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 01A 01B 01 1 1 -1 4.92 -0.11 0.58 0.37
2 02A 02B 02 1 1 -1 5.59 -0.64 0.47 0.21
3 03A 03B 03 1 1 -1 6.91 -0.12 0.93 0.76
4 04A 04B 04 1 1 -1 8.10 -1.21 0.57 0.11
5 05A 05B 05 1 1 -1 5.76 -0.86 0.43 0.25
6 06A 06B 06 1 1 -1 7.55 -0.87 0.87 0.71
7 07A 07B 07 1 1 -1 8.23 -1.50 0.62 0.29
8 08A 08B 08 1 1 -1 5.01 -0.31 0.51 0.33
9 09A 09B 09 1 1 -1 3.06 -1.14 0.32 0.16
10 10A 10B 10 1 1 -1 4.16 -1.67 0.30 0.02
11 11A 11B 11 1 1 -1 5.42 -2.73 0.22 -0.21
12 12A 12B 12 1 1 -1 7.27 -0.60 0.80 0.47
13 13A 13B 13 1 1 -1 6.19 -1.98 0.06 -0.14
14 14A 14B 14 1 1 -1 7.45 -1.87 0.44 0.36
15 15A 15B 15 1 1 -1 8.63 -2.80 0.26 0.01
16 16A 16B 16 1 1 -1 5.12 -0.84 0.23 0.08
17 17A 17B 17 1 1 -1 17.18 -2.16 0.86 0.63
18 18A 18B 18 1 1 -1 6.86 -0.37 0.88 0.76
19 19A 19B 19 1 1 -1 7.41 -0.92 0.76 0.72
20 20A 20B 20 1 1 -1 19.09 -0.92 1.55 1.28
21 21A 21B 21 1 1 -1 16.26 -1.72 0.88 0.54
22 22A 22B 22 1 1 -1 19.49 -1.57 1.14 0.90
23 23A 23B 23 1 1 -1 19.19 -1.94 0.91 0.63
24 24A 24B 24 1 1 -1 2.82 -4.81 -0.69 0.22
25 25A 25B 25 1 1 -1 3.90 -5.18 -0.62 0.24
26 26A 26B 26 1 1 -1 9.83 -8.46 -0.37 -0.25
27 27A 27B 27 1 1 -1 3.44 -5.08 -0.68 0.19
28 28A 28B 28 1 1 -1 5.71 -7.09 -0.88 -0.15
29 29A 29B 29 1 1 -1 6.82 -7.05 -0.84 -0.18
30 30A 30B 30 1 1 -1 1.43 -2.79 -0.36 0.15
31 31A 31B 31 1 1 -1 3.38 -3.65 -0.21 0.00
32 32A 32B 32 1 1 -1 3.74 -3.25 -0.20 0.06
33 33A 33B 33 1 1 -1 1.87 -2.95 -0.30 0.11
34 34A 34B 34 1 1 -1 3.78 -5.43 0.13 -0.37
35 35A 35B 35 1 1 -1 2.61 -3.63 0.09 -0.18
36 36A 36B 36 1 1 -1 1.78 -2.41 0.10 0.07
37 37A 37B 37 1 1 -1 2.40 -3.39 0.07 -0.09
38 38A 38B 38 1 1 -1 3.00 -4.09 0.02 -0.22
39 39A 39B 39 1 1 -1 3.58 -4.75 -0.11 -0.08
40 40A 40B 40 1 1 -1 2.90 -3.64 -0.06 0.02
41 41A 41B 41 1 1 -1 4.85 -6.54 -0.07 -0.51
42 42A 42B 42 1 1 -1 4.14 -5.69 -0.16 -0.41
43 43A 43B 43 1 1 -1 3.71 -4.52 -0.01 -0.20
44 44A 44B 44 1 1 -1 2.01 -2.71 0.31 -0.05
45 45A 45B 45 1 1 -1 1.75 -2.19 0.08 0.14
46 46A 46B 46 1 1 -1 4.26 -5.44 0.19 -0.48
47 47A 47B 47 1 1 -1 2.88 -3.20 0.07 0.06
48 48A 48B 48 1 1 -1 3.54 -3.35 0.13 -0.04
49 49A 49B 49 1 1 -1 3.33 -3.23 0.15 0.09
50 50A 50B 50 1 1 -1 2.87 -1.95 0.47 0.24
51 51A 51B 51 1 1 -1 1.52 -0.50 0.40 0.31
52 52A 52B 52 1 1 -1 4.71 -2.85 0.21 0.06
53 53A 53B 53 1 1 -1 4.36 -2.55 0.25 0.02
54 54A 54B 54 1 1 -1 3.28 -1.47 0.62 0.40
55 55A 55B 55 1 1 -1 4.19 -2.85 0.34 0.20
56 56A 56B 56 1 1 -1 3.23 -3.00 0.21 0.12
57 57A 57B 57 1 1 -1 5.28 -4.29 0.11 0.07
58 58A 58B 58 1 1 -1 4.15 -2.10 -0.04 -0.23
59 59A 59B 59 1 1 -1 2.85 -0.22 0.43 0.25
60 60A 60B 60 1 1 -1 4.87 -1.19 0.74 0.43
61 61A 61B 61 1 1 -1 2.91 -3.74 0.22 -0.15
62 62A 62B 62 1 1 -1 3.53 -4.18 0.24 -0.25
63 63A 63B 63 1 1 -1 3.80 -3.90 -0.03 0.02
64 64A 64B 64 1 1 -1 3.00 -2.64 0.29 -0.05
65 65A 65B 65 1 1 -1 3.99 -0.58 0.47 0.52
66 66A 66B 66 1 1 -1 3.97 -2.98 -0.02 -0.13
MD -2.79 0.23 0.14
MAD 2.79 0.40 0.27
RMSD 3.36 0.52 0.37