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35648988086
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DFT calculation: F. Neese, ORCA, an ab initio, Density Functional and Semiempirical program package, Version 2.5. University of Bonn, 2006. Functional: BP86, basis set: H: TZV; C, N, O: TZVd
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DFT calculation: F. Neese, ORCA - an ab initio, Density Functional and Semiempirical program package, Version 2.5. University of Bonn, 2006. Functional: BP86, basis set: H: TZV; C, N, O: TZV(d).
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12
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35649003968
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The standard derivation is considered with 2a
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The standard derivation is considered with 2a.
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13
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0035801631
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35648984635
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DFT calculation [11]: Functional: BP86, method: IGLO, basis set: H: TZV(p); C, N, O: TZV(2d), Cr: TZV(2pf).
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DFT calculation [11]: Functional: BP86, method: IGLO, basis set: H: TZV(p); C, N, O: TZV(2d), Cr: TZV(2pf).
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