Using Table 6, calculate absolute errors in energy differences (in kJ mol-¹) for both methods in the gas phase, cyclohexane and acetonitrile. Which method best predicts the difference in the gauche and trans isomers compared to experiment?

Using Table 6, calculate absolute errors in energy differences (in kJ mol-¹) for both methods in the gas phase, cyclohexane and acetonitrile. Which method best predicts the difference in the gauche and trans isomers compared to experiment?

Chemistry

10th Edition

ISBN:9781305957404

Author:Steven S. Zumdahl, Susan A. Zumdahl, Donald J. DeCoste

Publisher:Steven S. Zumdahl, Susan A. Zumdahl, Donald J. DeCoste

Chapter1: Chemical Foundations

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Using the table, need help with this question. Thank you :)

Using Table 6, calculate absolute errors in energy differences (in kJ mol-¹) for both methods in the
gas phase, cyclohexane and acetonitrile. Which method best predicts the difference in the gauche
and trans isomers compared to experiment?

Table 6: Predicted energy differences (in kJ mol-¹) between the gauche and trans conformers using
the HF and MP2 methods.
Medium
AE(gauche-trans), kJ mol-¹
Exp.
HF
MP2
Gas Phase
5.0
Cyclohexane
3.8
Acetonitrile
0.6
7.9
5.4
2.1
5.7
3.5
0.5

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