| Title: | VO2(H2O)3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312077 |
| Program: | AMS 2020.101 |
| Author: | Bandeira, Nuno |
| Formula: | H6O5V |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( PBEc revPBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
| Charge: | 1 |
| Multiplicity: | 1 |
| Solvent name: | Water | |
| Radius of the Solvent (RSOL) | 1.93 | Å |
| Dielectric Constant (EPSL) | 78.39 | |
| COSMO surface area: | 471.09636044 | |
| COSMO surface volume: | 750.87748733 |
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -41.476060 | eV |
| Kinetic Energy | 31.284014 | eV |
| Coulomb (Steric+OrbInt) Energy | 0.280991 | eV |
| XC Energy | -47.524619 | eV |
| Solvation | -3.409507 | eV |
| Dispersion Energy | -0.639385 | eV |
| Total Bonding Energy | -61.484557 | eV |