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Pure Appl. Chem., 1988, Vol. 60, No. 2, pp. 175-182

http://dx.doi.org/10.1351/pac198860020175

Accurate computational prediction of molecular structure and spectra

J. E. Boggs

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  • Lucas K., Delfs U., Buss V., Speis M.: Ideal-gas properties of new refrigerants from quantum mechanical ab initio calculations. Int J Thermophys 1993, 14, 993. <http://dx.doi.org/10.1007/BF00505671>
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