| Title: | Ru_KP_OXMe_VAC_2c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/228167 |
| Program: | ADF 2019 |
| Author: | Novotny, Jan |
| Formula: | C16H14N2O8Ru |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Hyperfine or Zeeman Interaction : | == Not Default == |
| Charge: | -1 |
| Multiplicity: | 1 |
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -249.2540 | eV |
| Kinetic Energy | 382.8326 | eV |
| Coulomb (Steric+OrbInt) Energy | -119.4414 | eV |
| XC Energy | -346.5544 | eV |
| Total Bonding Energy | -359.9172 | eV |
| Sum-of-Fragments: |