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Some simple basis sets for accurate 13c chemical shift calculations |
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| Affiliation: | 1. Computational Materials Research Lab, Department of Physics, Indian Institute of Technology (Indian School of Mines), Dhanbad, India;2. Bhabha Atomic Research Centre, Trombay, Mumbai, 400085, India;1. Institute of Advanced Optoelectronic Materials and Technology, School of Big Data and Information Engineering, Guizhou University, Guiyang, 550025, China;2. Guangxi Key Laboratory of Information Materials, School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin, 541004, China |
| Abstract: | Two relatively simple basis sets reproduce 13C chemical shifts in small molecules and simple first-row hydrides to an accuracy comparable to or better than previous more extensive bases. The bases are essentially triple-zeta valence sets with one set of d polarization functions on heavy atoms and double- or triple-zeta with no polarization on hydrogen. Hydrogen shifts are marginally acceptable on an absolute scale but surprisingly good on a relative scale. |
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