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Calculations performed with the PBE functional and at the MP2 level of theory yielded similar results
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Calculations performed with the PBE functional and at the MP2 level of theory yielded similar results.
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To give the reader an idea about the computational effort, at this level of theory each configuration required less than 4 h on a system with dual 3.2 GHz Intel Xeon processors. With a scalar-ZORA approach, the computational time is reduced to less than 20 min
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To give the reader an idea about the computational effort, at this level of theory each configuration required less than 4 h on a system with dual 3.2 GHz Intel Xeon processors. With a scalar-ZORA approach, the computational time is reduced to less than 20 min.
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