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49649112510
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The calculation details about these values can be found in ref 23. The basis sets used there are different from the current work. The calculated energy difference from the two kinds of basis sets is 0.03-0.05 eV for the same system.
-
The calculation details about these values can be found in ref 23. The basis sets used there are different from the current work. The calculated energy difference from the two kinds of basis sets is 0.03-0.05 eV for the same system.
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84
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The bonding analysis calculations were performed using PW91 exchange-conelation functional and die zero-order regular approximation implemented in ADF 2006.01 SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands (http://www.scm.com). (a) Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
-
The bonding analysis calculations were performed using PW91 exchange-conelation functional and die zero-order regular approximation implemented in ADF 2006.01 SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands (http://www.scm.com). (a) Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
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86
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0037880444
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(b) van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597.
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van Lenthe, E.1
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Snijders, J.G.3
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