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Phys."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"4114","DOI":"10.1021\/jp710992h","volume":"112","author":"Wang W.","year":"2008","journal-title":"J. Phys. Chem. A."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"232","DOI":"10.1021\/ct700216w","volume":"4","author":"Riley K. E.","year":"2008","journal-title":"J. Chem. Theory Comput."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"10856","DOI":"10.1021\/jp806101t","volume":"112","author":"Alkorta I.","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1007\/430_2007_063","volume":"126","author":"Legon A. C.","year":"2008","journal-title":"Struc. 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F."},{"key":"ref60\/cit60a","unstructured":"Integral packages included are VMOL(Almlof, J.; Taylor, P. R.),"},{"key":"ref60\/cit60b","unstructured":"VPROPS(Taylor; P. R.),"},{"key":"ref60\/cit60c","unstructured":"ABACUS(Helgaker, T.; Jensen; H. J. A.; Jorgensen, P.; Olsen, J.; Taylor, P. R.)."},{"key":"ref60\/cit60d","unstructured":"Brillouin-Wigner perturbation theory was implement by Pittner, J."},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"9791","DOI":"10.1021\/jp972586q","volume":"101","author":"Ramos M.","year":"1997","journal-title":"J. Phys. Chem."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"2442","DOI":"10.1002\/chem.200901628","volume":"16","author":"Mata I.","year":"2010","journal-title":"Chem.\u2014Eur. J."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1016\/S0066-4103(07)61103-X","volume":"61","author":"Krivdin L. B.","year":"2007","journal-title":"Annu. Rep. 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