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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 10-Jun-2026 | Mg* | Kelly, Oscar | Orca; 6.1.0; RELEASE | Single point | DFT | CPCMC(Acetonitrile) | -387.67033279114446; Eh | |||
| 10-Jun-2026 | 2* | Kelly, Oscar | Orca; 6.1.0; RELEASE | Single point | DFT | CPCMC(Acetonitrile) | -401.49399856138115; Eh | |||
| 10-Jun-2026 | [Mg(H2O)(TPP)•+] | Kelly, Oscar | Orca; 6.1.0; RELEASE | Single point; Single point Minimum | DFT | CPCMC(ACETONITRILE) | -387.68672854285091; -387.68685902792743; Eh; Eh | |||
| 10-Jun-2026 | [Mg(H2O)(TPP)] | Kelly, Oscar | Orca; 6.1.0; RELEASE | Single point; Single point Minimum | DFT | CPCMC(ACETONITRILE) | -387.87083134395078; -387.87442135642470; Eh; Eh | |||
| 10-Jun-2026 | 2 | Kelly, Oscar | Orca; 6.1.0; RELEASE | Single point; Single point Minimum | DFT | CPCMC(ACETONITRILE) | -582.11747902288323; -582.11769304776408; Eh; Eh |
Results 1-7 of 7 (Search time: 0.001 seconds).