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This scan optimized the geometries with the relevant atoms 2.0 Å apart and then reoptimized geometries as they were stepped 0.1 Å closer for 10 steps
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This scan optimized the geometries with the relevant atoms 2.0 Å apart and then reoptimized geometries as they were stepped 0.1 Å closer for 10 steps.
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68049083102
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Many thanks to Dr. Mark Taylor for helpful discussions and a spreadsheet to enable the calculation of Eckart coefficients
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Many thanks to Dr. Mark Taylor for helpful discussions and a spreadsheet to enable the calculation of Eckart coefficients.
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