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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Jan-2024 | /Ru(tda)_on_carbon_nitride Ru(tda)_dimer_on_CN_2HO-Ru | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -2053.275986; eV | ||||
20-Mar-2023 | /Lindqvist/Ta/Qmodel3_MDC_TZP Qmodel3_MDC_TZP | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - | ||||
20-Mar-2023 | /Lindqvist/W/Qmodel3_MDC_TZP Qmodel3_MDC_TZP | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - | ||||
20-Mar-2023 | /Keggin/Mo/X=Al/Qmodel3_MDC_TZP Qmodel3_MDC_TZP | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - | ||||
20-Mar-2023 | /Decametalates/V/Qmodel3_MDC_TZP Qmodel3_MDC_TZP | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - | ||||
20-Mar-2023 | /Wells_Dawson/Mo/X=P/Qmodel3_MDC_TZP Qmodel3_MDC_TZP | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - | ||||
20-Mar-2023 | /Keggin/W/X=Si/Qmodel3_MDC_TZP Qmodel3_MDC_TZP | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - | ||||
22-Jan-2024 | /Ru(tda)_on_carbon_nitride Ru(tda)_dimer_on_CN_4HO-Ru | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -2053.900814; eV | ||||
22-Jan-2024 | /Ru(tda)_on_carbon_nitride Ru(tda)_dimer_on_CN_4HO- | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -2054.067589; eV | ||||
22-Jan-2024 | /Ru(tda)_on_carbon_nitride Ru(tda)_dimer_on_CN_2HO- | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -2053.325708; eV |
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