Density functional: mPW1PW91
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 | ISO_E36 | ISO_P36 | 1 | -1 | -1.0 | 1.06 | 1.35 | 1.13 | ||||
2 | c20cage | c20bowl | -1 | 1 | -7.7 | 3.23 | 6.79 | 10.03 | ||||
3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 8.01 | 7.99 | 8.14 | ||||
4 | tmethen | omcb | -2 | 1 | -18.8 | 13.78 | 1.39 | 1.35 | ||||
5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -3.88 | -4.38 | -6.27 | ||||
6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 19.72 | 18.88 | 19.01 | ||||
7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 0.98 | -0.76 | -1.86 | ||
8 | be4 | be | 1 | -4 | -92.0 | -17.63 | -17.69 | -21.42 | ||||
9 | s2 | s8 | -4 | 1 | -106.0 | 14.14 | 8.24 | -3.62 | ||||
10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -2.98 | -3.48 | -2.99 | ||||
11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -7.18 | -7.94 | -8.80 | ||
12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -4.35 | -5.86 | -6.06 | ||
13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -14.74 | -9.35 | -4.58 |
MD | 0.78 | -0.37 | -1.23 | |||||||||
MAD | 8.59 | 7.24 | 7.33 | |||||||||
RMSD | 10.66 | 9.06 | 9.57 |