Optimal Displacement Increment For Numerical Frequencies (Dataset)
1 H -pyrrolo[3,2- h ]quinoline [Gorski, 2012] was optimized in ORCA v3.0.3 [Neese, 2012; http://orcaforum.cec.mpg.de] using RPBE [Perdew, 1992 and 1996] with the def2-TZVP basis sets [Weigend, 1998], and the def2-TZVP/J auxiliary bases [Weigend, 2006] for the RI approximation [Vahtras, 1992]. The nu...
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Format: | Dataset |
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Zenodo
2016
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Online Access: | https://dx.doi.org/10.5281/zenodo.44767 http://zenodo.org/record/44767 |