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11
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3242857841
-
-
note
-
In the following the shorthand notation ag(eg) is employed to label the ag orbital that is obtained from the eg state after Jahn-Teller distortion and ag(a1g) is used to characterize the ag orbital that is obtained from the 3a1g orbital.
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19
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0344181689
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3242845861
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-
note
-
1 amplitudes for all the structures investigated in this study are smaller than 0.02. Hence they are very well described by a single reference and a multiconfigurational treatment is not necessary
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22
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0004133516
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37
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3242830159
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note
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For the DFT and MP2 calculations five spherical d functions were employed.
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39
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0004073319
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PSI 2.0.8, Janssen, C. J., Seidl, E. T., Scuseria, G. E., Hamilton, T. P., Yamaguchi, Y., Remington, R. B., Xie, Y., Vacek, G., Sherrill, C. D., Crawford, T. D., Fermann, J. T., Allen, W. D., Brooks, B. R., Fitzgerald, G. B., Fox, D. J., Gaw, J. F., Handy, N. C., Laidig, W. D., Lee, T. J., Pitzer, R. M., Rice, J. E., Saxe, P., Scheiner, A. C. and Schaefer, H. F. Psitech, Inc., Watkinsville 1994.
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more..
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42
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3242834553
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note
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+ and diborane can by found in Ref. 9.
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43
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0001448617
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