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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jan-2020 | cG_BNBQA-OH_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - | |||
 | 17-Jan-2020 | cF_BNBQA_opt | Swart, Marcel | ADF; 2017 | Single point Quild | DFT | TZ2P | - | |||
 | 17-Jan-2020 | cG_BNBQA-OH_opt | Swart, Marcel | ADF; 2017 | Single point Quild | DFT | TZ2P | - | |||
 | 17-Jan-2020 | cA_BPPE_opt | Swart, Marcel | ADF; 2017 | Single point Quild | DFT | TZ2P | - | |||
 | 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 | 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_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 |
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