| Title: | H2VO4- |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312075 |
| Program: | AMS 2020.101 |
| Author: | Bandeira, Nuno |
| Formula: | H2O4V |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( PBEc revPBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| 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: | 359.16025457 | |
| COSMO surface volume: | 518.52168166 |
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -27.556389 | eV |
| Kinetic Energy | 24.831138 | eV |
| Coulomb (Steric+OrbInt) Energy | 0.684243 | eV |
| XC Energy | -44.319025 | eV |
| Solvation | -2.964736 | eV |
| Dispersion Energy | -0.469891 | eV |
| Total Bonding Energy | -49.794665 | eV |
| Sum-of-Fragments: | 0.00000000008667 |
| Orthogonalized Fragments: | 0.00010237960418 |
| SCF: | 0.00013510324982 |