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Basis set dependence of the calculated geometry of HNCO |
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| Authors: | Christopher Glidewell Colin Thomson |
| Institution: | Department of Chemistry, University of St. Andrews, St. Andrews KY16 9ST, UK |
| Abstract: | SCF calculations of the equilibrium geometry of HNCQ have been carried out using gradient techniques and a wide variety of basis sets. it is concluded that 3d functions are essential for reliable geometry predictions in this and related isocyanates. |
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