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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required22-Jan-2024/Ru(tda)_on_carbon_nitride Ru(tda)_dimer_on_CN_2HO-RuNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86DZP; TZP-2053.275986; eV
Login required20-Mar-2023/Lindqvist/Ta/Qmodel3_MDC_TZP Qmodel3_MDC_TZPSegado, MireiaADF; 2019Single pointBP86TZP-
Login required20-Mar-2023/Lindqvist/W/Qmodel3_MDC_TZP Qmodel3_MDC_TZPSegado, MireiaADF; 2019Single pointBP86TZP-
Login required20-Mar-2023/Keggin/Mo/X=Al/Qmodel3_MDC_TZP Qmodel3_MDC_TZPSegado, MireiaADF; 2019Single pointBP86TZP-
Login required20-Mar-2023/Decametalates/V/Qmodel3_MDC_TZP Qmodel3_MDC_TZPSegado, MireiaADF; 2019Single pointBP86TZP-
Login required20-Mar-2023/Wells_Dawson/Mo/X=P/Qmodel3_MDC_TZP Qmodel3_MDC_TZPSegado, MireiaADF; 2019Single pointBP86TZP-
Login required20-Mar-2023/Keggin/W/X=Si/Qmodel3_MDC_TZP Qmodel3_MDC_TZPSegado, MireiaADF; 2019Single pointBP86TZP-
Login required22-Jan-2024/Ru(tda)_on_carbon_nitride Ru(tda)_dimer_on_CN_4HO-RuNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86DZP; TZP-2053.900814; eV
Login required22-Jan-2024/Ru(tda)_on_carbon_nitride Ru(tda)_dimer_on_CN_4HO-Nicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86DZP; TZP-2054.067589; eV
Login required22-Jan-2024/Ru(tda)_on_carbon_nitride Ru(tda)_dimer_on_CN_2HO-Nicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86DZP; TZP-2053.325708; eV
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