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Phys."},{"key":"ref20\/cit20","unstructured":"These grids are all pruned (see refs16 and 22)."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"8044","DOI":"10.1021\/jp060566v","volume":"110","author":"McKean D. C.","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"863","DOI":"10.1080\/00268970512331339369","volume":"103","author":"Boese A. D.","year":"2005","journal-title":"Mol. Phys."},{"key":"ref23\/cit23a","doi-asserted-by":"crossref","first-page":"82","DOI":"10.1006\/jmsp.2000.8168","volume":"203","author":"Hedberg L.","year":"2000","journal-title":"J. Mol. Spectrosc."},{"key":"ref23\/cit23b","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1006\/jmsp.1993.1162","volume":"160","author":"Hedberg L.","year":"1993","journal-title":"J. Mol. Spectrosc."},{"key":"ref24\/cit24","unstructured":"In a more advanced approach applied to the estimation of \u03c9obsdvalues in benzene, Miani et al. redetermined eachxiiorxijby replacing \u03c9QCvalues by \u03c9obsdin the perturbation theory expressions in an iteration process until no further change inxiiorxijappeared.(25)(Although the harmonic force constants were adjusted, the anharmonic force constants retained their QC values in this process.) This procedure required software unavailable to us, and we have had to be content with the cruder procedure described above."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"248","DOI":"10.1063\/1.480577","volume":"112","author":"Miani A.","year":"2000","journal-title":"J. Chem. Phys."},{"key":"ref26\/cit26","unstructured":"Mills, I. M.Molecular Spectroscopy: Modern Research;Rao, K. N.; Mathews, C. W., Eds.Academic Press:NewYork,1971; pp115\u2212140."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"7037","DOI":"10.1021\/ja00362a005","volume":"105","author":"Pulay P.","year":"1983","journal-title":"J. Am. Chem. Soc."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"1247","DOI":"10.1063\/1.460034","volume":"94","author":"Pupyshev V. I.","year":"1991","journal-title":"J. Chem. Phys."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"6538","DOI":"10.1021\/jp030178i","volume":"107","author":"McKean D. C.","year":"2003","journal-title":"J. Phys. Chem. A"},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"553","DOI":"10.1016\/S0022-2860(97)00146-4","volume":"413","author":"Mathews S.","year":"1997","journal-title":"J. Mol. Struct."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"2589","DOI":"10.1063\/1.469681","volume":"103","author":"Martin J. M. L.","year":"1995","journal-title":"J. Chem. Phys."},{"key":"ref32\/cit32","unstructured":"This keyword is nowhere mentioned in the User\u2019s Reference Manual to G03. and its existence became known to us through a Japanese website. After this work was completed, we discovered a similar keyword controlling the minimum size of \u03d5ijk: FX3Min. To use this keyword and DelFre in G03 C.02, put readanharm at the end of the specification list for freq and then put FX3MIN=x and\/or DelFre=y, where x and y must have decimal points, at the end of the input file."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"128","DOI":"10.1103\/PhysRev.57.128","volume":"57","author":"Darling B. T.","year":"1940","journal-title":"Phys. Rev."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"743","DOI":"10.1080\/00268978500102691","volume":"56","author":"Mills I. M.","year":"1985","journal-title":"Mol. Phys."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"425","DOI":"10.1016\/0009-2614(86)85047-3","volume":"124","author":"Mills I. M.","year":"1986","journal-title":"Chem. Phys. Lett."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"757","DOI":"10.1080\/00268979400101551","volume":"83","author":"Law M. M.","year":"1994","journal-title":"Mol. Phys."},{"key":"ref37\/cit37","first-page":"821","volume":"93","author":"Law M. M.","year":"1998","journal-title":"Mol. Phys."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"10021","DOI":"10.1063\/1.480355","volume":"111","author":"Law M. M.","year":"1999","journal-title":"J. Chem. Phys."},{"key":"ref39\/cit39a","doi-asserted-by":"crossref","first-page":"1129","DOI":"10.1080\/00268978900100751","volume":"66","author":"Lehmann K. K.","year":"1989","journal-title":"Mol. Phys."},{"key":"ref39\/cit39b","first-page":"199","volume":"75","author":"Lehmann K. K.","year":"1992","journal-title":"Mol. Phys."},{"key":"ref40\/cit40","unstructured":"We presume that G03 uses this theory in calculating the values ofK1166that we cite in Table3."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"172","DOI":"10.1016\/0009-2614(93)87126-N","volume":"212","author":"Law M. M.","year":"1993","journal-title":"Chem. Phys. Lett."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"3187","DOI":"10.1063\/1.453963","volume":"88","author":"Simandiras E. D.","year":"1988","journal-title":"J. Chem. Phys."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"1739","DOI":"10.1021\/j100318a008","volume":"92","author":"Simandiras E. D.","year":"1988","journal-title":"J. Phys. Chem."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"506","DOI":"10.1016\/0009-2614(92)85808-N","volume":"197","author":"Handy N. C.","year":"1992","journal-title":"Chem. Phys. 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