Table 1.
The Cohesive Energy (Ec, eV) of all metallofullerenes, and the M—C bond distance (d, Å), and the dimension (D, Å) of metallofullerenes before and after adsorption of Favipiravir drug.
| System |
C19Ti |
C19Cr |
C19Fe |
C19Ni |
C19Zn |
|||||
|---|---|---|---|---|---|---|---|---|---|---|
| Method | B3lyp | ωb97xd | B3lyp | ωb97xd | B3lyp | ωb97xd | B3lyp | ωb97xd | B3lyp | ωb97xd |
| Ec | – | −7.96 | – | −7.95 | – | −7.96 | – | −7.95 | – | −7.74 |
| d1 | 2.05 | 2.03 | 1.93 | 1.95 | 1.89 | 1.89 | 1.88 | 1.86 | 2.05 | 2.04 |
| d1 after adsorption | – | 2.03 | – | 1.99 | – | 1.91 | – | 1.90 | – | 2.05 |
| D | 5.04 | 4.99 | 4.94 | 4.98 | 5.01 | 5.05 | 4.91 | 4.89 | 5.13 | 5.13 |
| D after adsorption | – | 4.95 | – | 5.15 | – | 5.08 | – | 4.97 | – | 5.16 |
1
An average of three X-C bond lengths has been calculated.