Density functional: B97-1
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 | i1e | i1p | -1 | 1 | 71.01 | 0.07 | 0.53 | 2.53 |
2 | i2e | i2p | -1 | 1 | 38.50 | -12.72 | -6.49 | -5.17 |
3 | i3e | i3p | -1 | 1 | 10.69 | -1.97 | -2.22 | -1.91 |
4 | i4e | i4p | -1 | 1 | 69.03 | -32.25 | -14.67 | -11.86 |
5 | i5e | i5p | -1 | 1 | 33.08 | -4.63 | -3.26 | -1.76 |
6 | i6e | i6p | -1 | 1 | 24.41 | 1.22 | 1.85 | 1.00 |
7 | i7e | i7p | -1 | 1 | 17.88 | -7.28 | -3.93 | -3.40 |
8 | i8e | i8p | -1 | 1 | 22.04 | 19.18 | 12.92 | 12.07 |
9 | i9e | i9p | -1 | 1 | 21.09 | -3.65 | -1.69 | -1.49 |
10 | i10e | i10p | -1 | 1 | 6.49 | -2.02 | -1.41 | -0.65 |
11 | i11e | i11p | -1 | 1 | 36.90 | -1.07 | -0.14 | -0.84 |
12 | i12e | i12p | -1 | 1 | 0.42 | -0.27 | -0.24 | -0.33 |
13 | i13e | i13p | -1 | 1 | 33.02 | -1.86 | -1.30 | -0.79 |
14 | i14e | i14p | -1 | 1 | 5.32 | -0.56 | -0.07 | 0.66 |
15 | i15e | i15p | -1 | 1 | 4.14 | 5.00 | 6.15 | 6.72 |
16 | i16e | i16p | -1 | 1 | 23.00 | 0.46 | 0.07 | 0.16 |
17 | i17e | i17p | -1 | 1 | 9.83 | -6.80 | -6.02 | -5.82 |
18 | i18e | i18p | -1 | 1 | 24.14 | -10.30 | -8.08 | -8.04 |
19 | i19e | i19p | -1 | 1 | 18.04 | 1.16 | 0.35 | 1.52 |
20 | i20e | i20p | -1 | 1 | 4.97 | 0.11 | -0.53 | -0.39 |
21 | i21e | i21p | -1 | 1 | 11.90 | -8.70 | -6.79 | -5.67 |
22 | i22e | i22p | 1 | -1 | 0.14 | 12.00 | 8.29 | 7.68 |
23 | i23e | i23p | -1 | 1 | 24.61 | -8.70 | -7.45 | -7.05 |
24 | i24e | i24p | -1 | 1 | 15.40 | -2.29 | -1.05 | -0.92 |
MD | -2.74 | -1.47 | -0.99 | |||||
MAD | 6.01 | 3.98 | 3.68 | |||||
RMSD | 9.47 | 5.69 | 5.13 |