Browsing by Subject Oxidation chemistry
Showing results 1 to 9 of 9
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-May-2025 | moss-s12g-tz2p-ae_opt_2-r2scan-3c_2_1 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 28-May-2025 | moss-s12g-tz2p-ae_opt_2H-r2scan-3c_3_1 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 28-May-2025 | moss-s12g-tz2p-ae_opt_2Sc-r2scan-3c_2_1 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 28-May-2025 | opt_2-r2scan-3c_2_1 | Swart, Marcel | Orca; 6.0.0; RELEASE | Broken symmetry; Single point Minimum | DFT | CPCMC(ACETONITRILE) | -5609.27749606123143; -5609.28512498221789; Eh; Eh | |||
 | 28-May-2025 | opt_2H-r2scan-3c_3_1 | Swart, Marcel | Orca; 6.0.0; RELEASE | Broken symmetry; Single point | DFT | CPCMC(ACETONITRILE) | -5742.45254391194612; -5742.46098768478623; Eh; Eh | |||
 | 28-May-2025 | opt_2Sc-r2scan-3c_2_1 | Swart, Marcel | Orca; 6.0.0; RELEASE | Broken symmetry; Single point | DFT | CPCMC(ACETONITRILE) | -9254.61545573244803; -9254.62431515979915; Eh; Eh | |||
 | 28-May-2025 | xas-s12g-tz2p-ae_opt_2-r2scan-3c_2_1 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 28-May-2025 | xas-s12g-tz2p-ae_opt_2H-r2scan-3c_3_1 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 28-May-2025 | xas-s12g-tz2p-ae_opt_2Sc-r2scan-3c_2_1 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - |