DOI: 10.1021/jp983114u. Quantum Chemical Calculations on α-Substituted Ethyl Cations: A Comparison between B3LYP and Post-HF Methods

Quantum Chemical Calculations on α-Substituted Ethyl Cations: A Comparison between B3LYP and Post-HF Methods

10.1021/jp983114u

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry A (316)

Bibliography

Alem, K. van, SudhÃ¶lter, E. J. R., & Zuilhof, H. (1998). Quantum Chemical Calculations on Î±-Substituted Ethyl Cations:â A Comparison between B3LYP and Post-HF Methods. The Journal of Physical Chemistry A, 102(52), 10860â10868.

Authors 3

Kaj van Alem (first)
Ernst J. R. Sudhölter (additional)
Han Zuilhof (additional)

References 63 Referenced 27

{'key': 'jp983114ub00001/jp983114ub00001_1', 'volume-title': 'Physical Organic Chemistry', 'author': 'Hammett L. P.', 'year': '1940'} / Physical Organic Chemistry by Hammett L. P. (1940)
{'key': 'jp983114ub00001/jp983114ub00001_2', 'volume-title': 'Physical Organic Chemistry', 'author': 'Wiberg K. B.', 'year': '1963'} / Physical Organic Chemistry by Wiberg K. B. (1963)
{'key': 'jp983114ub00001/jp983114ub00001_3', 'volume-title': 'Physical Organic Chemistry', 'author': 'Ritchie C. D.', 'year': '1990', 'edition': '2'} / Physical Organic Chemistry by Ritchie C. D. (1990)
{'key': 'jp983114ub00001/jp983114ub00001_4', 'volume-title': 'Physical Organic Chemistry', 'author': 'Isaacs N. S.', 'year': '1995', 'edition': '2'} / Physical Organic Chemistry by Isaacs N. S. (1995)
10.1021/cr00002a004 / Chem. Rev. by Hansch C. (1991)
10.1021/ja00986a011 / J. Am. Chem. Soc. by Traylor T. G. (1967)
{'key': 'jp983114ub00003/jp983114ub00003_2', 'first-page': '5642', 'volume': '98', 'author': 'Peters E. N.', 'year': '1976', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by Peters E. N. (1976)
10.1021/jo00428a034 / J. Org. Chem. by Peters E. N. (1977)
{'key': 'jp983114ub00003/jp983114ub00003_4', 'first-page': '1427', 'volume': '42', 'author': 'McManus S. P.', 'year': '1977', 'journal-title': 'J. Org. Chem.'} / J. Org. Chem. by McManus S. P. (1977)
10.1021/ja00365a038 / J. Am. Chem. Soc. by Allen A. D. (1982)
10.1021/cr00008a001 / Chem. Rev. by Creary X. (1991)
10.1021/ja00058a010 / J. Am. Chem. Soc. by Johnston L. J. (1993)
10.1021/jo00103a001 / J. Org. Chem. by Allen A. D. (1994)
10.1021/ja00040a023 / J. Am. Chem. Soc. by Richard J. P. (1992)
Charpentier-Morize, M.; Bonnett-Delpon, D.Advances in CarbocationChemistry; Creary, X., Ed.; JAI Press Inc. Greenwich, CT, 1989; Vol. 1, pp 219−253.
{'key': 'jp983114ub00008/jp983114ub00008_1', 'first-page': '3792', 'volume': '110', 'author': 'Lien M. H.', 'year': '1988', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by Lien M. H. (1988)
{'key': 'jp983114ub00008/jp983114ub00008_2', 'first-page': '653', 'volume': '65', 'author': 'McAllister M. A.', 'year': '1992', 'journal-title': 'Croat. Chem. Acta'} / Croat. Chem. Acta by McAllister M. A. (1992)
10.1021/ja00059a017 / J. Am. Chem. Soc. by Foresman J. B. (1993)
10.1016/S0040-4039(00)76527-0 / Tetrahedron Lett. by Apeloig Y. (1994)
{'key': 'jp983114ub00008/jp983114ub00008_5', 'volume-title': 'Leiden University', 'author': 'Zuilhof H. Ph.D.', 'year': '1994'} / Leiden University by Zuilhof H. Ph.D. (1994)
{'key': 'jp983114ub00008/jp983114ub00008_6', 'first-page': '3053', 'volume': '117', 'author': 'Creary X.', 'year': '1995', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by Creary X. (1995)
{'key': 'jp983114ub00008/jp983114ub00008_7', 'first-page': '1520', 'volume': '69', 'author': 'Vancik H.', 'year': '1996', 'journal-title': 'Croat. Chem. Acta'} / Croat. Chem. Acta by Vancik H. (1996)
10.1021/jp961610h / J. Phys. Chem. A by Vancik H. (1997)
{'key': 'jp983114ub00009/jp983114ub00009_1', 'first-page': '203', 'volume': '74', 'author': 'For', 'year': '1997', 'journal-title': '(b) Ponomarev, D. A.; Takhistov, V. V. J. Chem. Educ.'} / (b) Ponomarev, D. A.; Takhistov, V. V. J. Chem. Educ. by For (1997)
10.1021/ja00059a065 / J. Am. Chem. Soc. by Apeloig Y. (1993)
10.1021/ja00059a067 / J. Am. Chem. Soc. by Richard J. P. (1993)
10.1002/(SICI)1096-987X(19970115)18:1<108::AID-JCC10>3.0.CO;2-I / J. Comput. Chem. by Wiberg K. B. (1997)
10.1063/1.470985 / J. Chem. Phys. by Ochterski J. W. (1996)
10.1021/ja00150a030 / J. Am. Chem. Soc. by Ochterski J. W. (1995)
10.1021/ja00809a055 / J. Am. Chem. Soc. by Hariharan P. C. (1974)
{'key': 'jp983114ub00016/jp983114ub00016_2', 'first-page': '2677', 'volume': '96', 'author': 'Hehre W. J.', 'year': '1974', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by Hehre W. J. (1974)
10.1007/BF01046554 / Theor. Chim. Acta by Hopkinson A. C. (1975)
10.1021/ja00447a002 / J. Am. Chem. Soc. by Apeloig Y. (1977)
10.1021/ja00485a010 / J. Am. Chem. Soc. by Lischka H. (1978)
10.1139/v86-085 / J. Can. Chem. by Aissani A. M. (1986)
10.1021/ja00048a048 / J. Am. Chem. Soc. by Reynolds C. H. (1992)
{'key': 'jp983114ub00016/jp983114ub00016_8', 'first-page': '672', 'volume': '65', 'author': 'Koch W.', 'year': '1992', 'journal-title': 'Croat. Chem. Acta'} / Croat. Chem. Acta by Koch W. (1992)
10.1021/ja00061a026 / J. Am. Chem. Soc. by Rodriquez C. F. (1993)
{'key': 'jp983114ub00016/jp983114ub00016_10', 'first-page': '8027', 'volume': '60', 'author': 'El-Nahas A. M.', 'year': '1995', 'journal-title': 'J. Org. Chem.'} / J. Org. Chem. by El-Nahas A. M. (1995)
{'key': 'jp983114ub00016/jp983114ub00016_11', 'first-page': '5351', 'volume': '101', 'author': 'Frash M. V.', 'year': '1997', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B by Frash M. V. (1997)
{'key': 'jp983114ub00016/jp983114ub00016_12', 'first-page': '8700', 'volume': '8695', 'author': 'Fǎrcaşiu D.', 'year': '1997', 'journal-title': 'J. Phys. Chem. A'} / J. Phys. Chem. A by Fǎrcaşiu D. (1997)
{'key': 'jp983114ub00017/jp983114ub00017_1', 'first-page': '745', 'volume': '83', 'author': 'Reed A. E.', 'year': '1985', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Reed A. E. (1985)
{'key': 'jp983114ub00018/jp983114ub00018_1', 'first-page': '15', 'volume': '18', 'author': 'Bader R. F. W.', 'year': '1985', 'journal-title': 'Acc. Chem. Res.'} / Acc. Chem. Res. by Bader R. F. W. (1985)
10.1016/0009-2614(93)85377-Z / Chem. Phys. Lett. by Cioslowski J. (1993)
{'key': 'jp983114ub00019/jp983114ub00019_1', 'first-page': '32', 'volume-title': 'AIM calculations failed to work (ref 19b). (b) Gaussian 94 User manual', 'author': 'In Gaussian'} / AIM calculations failed to work (ref 19b). (b) Gaussian 94 User manual by In Gaussian
{'key': 'jp983114ub00020/jp983114ub00020_1', 'volume-title': 'Gaussian 94 (Revision D2, 4, and E2)', 'author': 'Frisch M. J.', 'year': '1995'} / Gaussian 94 (Revision D2, 4, and E2) by Frisch M. J. (1995)
{'key': 'jp983114ub00022/jp983114ub00022_1', 'first-page': '1840', 'volume': '23', 'author': 'Mulliken R. S.', 'year': '1955', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Mulliken R. S. (1955)
10.1063/1.1740590 / J. Chem. Phys. by Mulliken R. S. (1955)
{'key': 'jp983114ub00022/jp983114ub00022_3', 'first-page': '2342', 'volume': '23', 'author': 'Mulliken R. S.', 'year': '1955', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Mulliken R. S. (1955)
{'key': 'jp983114ub00022/jp983114ub00022_4', 'first-page': '2346', 'volume': '23', 'author': 'Mulliken R. S.', 'year': '1955', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Mulliken R. S. (1955)
{'key': 'jp983114ub00023/jp983114ub00023_1', 'first-page': '5652', 'volume': '98', 'author': 'Becke A. D.', 'year': '1993', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Becke A. D. (1993)
{'key': 'jp983114ub00024/jp983114ub00024_1', 'first-page': '789', 'volume': '37', 'author': 'Lee C.', 'year': '1988', 'journal-title': 'Phys. Rev.'} / Phys. Rev. by Lee C. (1988)
{'key': 'jp983114ub00025/jp983114ub00025_2', 'first-page': '16513', 'volume': '100', 'author': 'Scott P. A.', 'year': '1996', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. by Scott P. A. (1996)
{'key': 'jp983114ub00026/jp983114ub00026_1', 'first-page': '121', 'volume': '91', 'author': 'Ruscic B.', 'year': '1989', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Ruscic B. (1989)
10.1021/j100377a040 / J. Phys. Chem. by Klopper W. (1990)
10.1021/ja00137a028 / J. Am. Chem. Soc. by Perera S. A. (1995)
10.1021/ja00457a006 / J. Am. Chem. Soc. by Dewar M. J. S. (1977)
(a) Scaling factors were taken from ref 25b: 0.9807 for all B3LYP calculations, 0.9661 for MP2/6-31G(d), and 0.97481 for MP2/6-311G(d,p) and MP2/6-311+G(d,p) calculations.
(a) Bachrach, S. M.Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VHC Publishers: New York, 1994; pp 379−390.
10.1002/jcc.540141213 / J. Comput. Chem. by Wiberg K. B. (1993)
{'key': 'jp983114ub00032/jp983114ub00032_1', 'first-page': '53', 'volume': '271', 'author': 'Strain M. C.', 'year': '1996', 'journal-title': 'J. Science'} / J. Science by Strain M. C. (1996)
10.1016/0009-2614(95)01301-6 / J. Chem. Phys. Lett. by Burant J. C. (1996)
{'key': 'jp983114ub00033/jp983114ub00033_1', 'first-page': '269', 'volume': '34', 'author': 'For H', 'year': '1945', 'journal-title': 'J. Res. NBS'} / J. Res. NBS by For H (1945)

Dates

Type	When
Created	23 years ago (July 26, 2002, 1:26 a.m.)
Deposited	3 years, 11 months ago (Sept. 22, 2021, 11:11 p.m.)
Indexed	1 year ago (Aug. 22, 2024, 12:06 p.m.)
Issued	26 years, 8 months ago (Dec. 1, 1998)
Published	26 years, 8 months ago (Dec. 1, 1998)
Published Online	26 years, 8 months ago (Dec. 5, 1998)
Published Print	26 years, 8 months ago (Dec. 1, 1998)

Funders 0

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BibTeX

@article{Alem_1998, title={Quantum Chemical Calculations on α-Substituted Ethyl Cations: A Comparison between B3LYP and Post-HF Methods}, volume={102}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/jp983114u}, DOI={10.1021/jp983114u}, number={52}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Alem, Kaj van and Sudhölter, Ernst J. R. and Zuilhof, Han}, year={1998}, month=dec, pages={10860–10868} }

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    {
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      "volume-title": "Physical Organic Chemistry",
      "author": "Wiberg K. B.",
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    },
    {
      "key": "jp983114ub00001/jp983114ub00001_3",
      "volume-title": "Physical Organic Chemistry",
      "author": "Ritchie C. D.",
      "year": "1990",
      "edition": "2"
    },
    {
      "key": "jp983114ub00001/jp983114ub00001_4",
      "volume-title": "Physical Organic Chemistry",
      "author": "Isaacs N. S.",
      "year": "1995",
      "edition": "2"
    },
    {
      "key": "jp983114ub00002/jp983114ub00002_1",
      "doi-asserted-by": "crossref",
      "first-page": "191",
      "DOI": "10.1021/cr00002a004",
      "volume": "91",
      "author": "Hansch C.",
      "year": "1991",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "jp983114ub00003/jp983114ub00003_1",
      "doi-asserted-by": "crossref",
      "first-page": "2316",
      "DOI": "10.1021/ja00986a011",
      "volume": "89",
      "author": "Traylor T. G.",
      "year": "1967",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00003/jp983114ub00003_2",
      "first-page": "5642",
      "volume": "98",
      "author": "Peters E. N.",
      "year": "1976",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00003/jp983114ub00003_3",
      "doi-asserted-by": "crossref",
      "first-page": "1422",
      "DOI": "10.1021/jo00428a034",
      "volume": "42",
      "author": "Peters E. N.",
      "year": "1977",
      "journal-title": "J. Org. Chem."
    },
    {
      "key": "jp983114ub00003/jp983114ub00003_4",
      "first-page": "1427",
      "volume": "42",
      "author": "McManus S. P.",
      "year": "1977",
      "journal-title": "J. Org. Chem."
    },
    {
      "key": "jp983114ub00003/jp983114ub00003_5",
      "doi-asserted-by": "crossref",
      "first-page": "211",
      "DOI": "10.1021/ja00365a038",
      "volume": "104",
      "author": "Allen A. D.",
      "year": "1982",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00004/jp983114ub00004_1",
      "doi-asserted-by": "crossref",
      "first-page": "1678",
      "DOI": "10.1021/cr00008a001",
      "volume": "91",
      "author": "Creary X.",
      "year": "1991",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "jp983114ub00005/jp983114ub00005_1",
      "doi-asserted-by": "crossref",
      "first-page": "1669",
      "DOI": "10.1021/ja00058a010",
      "volume": "115",
      "author": "Johnston L. J.",
      "year": "1993",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00006/jp983114ub00006_1",
      "doi-asserted-by": "crossref",
      "first-page": "7187",
      "DOI": "10.1021/jo00103a001",
      "volume": "59",
      "author": "Allen A. D.",
      "year": "1994",
      "journal-title": "J. Org. Chem."
    },
    {
      "key": "jp983114ub00006/jp983114ub00006_2",
      "doi-asserted-by": "crossref",
      "first-page": "5634",
      "DOI": "10.1021/ja00040a023",
      "volume": "114",
      "author": "Richard J. P.",
      "year": "1992",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00007/jp983114ub00007_1",
      "unstructured": "Charpentier-Morize, M.; Bonnett-Delpon, D.Advances in CarbocationChemistry; Creary, X., Ed.; JAI Press Inc.\u2009 Greenwich, CT, 1989; Vol. 1, pp 219\u2212253."
    },
    {
      "key": "jp983114ub00008/jp983114ub00008_1",
      "first-page": "3792",
      "volume": "110",
      "author": "Lien M. H.",
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      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00008/jp983114ub00008_2",
      "first-page": "653",
      "volume": "65",
      "author": "McAllister M. A.",
      "year": "1992",
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      "key": "jp983114ub00008/jp983114ub00008_3",
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      "DOI": "10.1021/ja00059a017",
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    {
      "key": "jp983114ub00008/jp983114ub00008_4",
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      "first-page": "268",
      "DOI": "10.1016/S0040-4039(00)76527-0",
      "volume": "35",
      "author": "Apeloig Y.",
      "year": "1994",
      "journal-title": "Tetrahedron Lett."
    },
    {
      "key": "jp983114ub00008/jp983114ub00008_5",
      "volume-title": "Leiden University",
      "author": "Zuilhof H. Ph.D.",
      "year": "1994"
    },
    {
      "key": "jp983114ub00008/jp983114ub00008_6",
      "first-page": "3053",
      "volume": "117",
      "author": "Creary X.",
      "year": "1995",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00008/jp983114ub00008_7",
      "first-page": "1520",
      "volume": "69",
      "author": "Vancik H.",
      "year": "1996",
      "journal-title": "Croat. Chem. Acta"
    },
    {
      "key": "jp983114ub00008/jp983114ub00008_8",
      "doi-asserted-by": "crossref",
      "first-page": "1525",
      "DOI": "10.1021/jp961610h",
      "volume": "101",
      "author": "Vancik H.",
      "year": "1997",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp983114ub00009/jp983114ub00009_1",
      "first-page": "203",
      "volume": "74",
      "author": "For",
      "year": "1997",
      "journal-title": "(b) Ponomarev, D. A.; Takhistov, V. V. J. Chem. Educ."
    },
    {
      "key": "jp983114ub00010/jp983114ub00010_1",
      "doi-asserted-by": "crossref",
      "first-page": "2523",
      "DOI": "10.1021/ja00059a065",
      "volume": "115",
      "author": "Apeloig Y.",
      "year": "1993",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00011/jp983114ub00011_1",
      "doi-asserted-by": "crossref",
      "first-page": "2524",
      "DOI": "10.1021/ja00059a067",
      "volume": "115",
      "author": "Richard J. P.",
      "year": "1993",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00012/jp983114ub00012_1",
      "doi-asserted-by": "crossref",
      "first-page": "114",
      "DOI": "10.1002/(SICI)1096-987X(19970115)18:1<108::AID-JCC10>3.0.CO;2-I",
      "volume": "18",
      "author": "Wiberg K. B.",
      "year": "1997",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp983114ub00013/jp983114ub00013_1",
      "doi-asserted-by": "crossref",
      "first-page": "2619",
      "DOI": "10.1063/1.470985",
      "volume": "104",
      "author": "Ochterski J. W.",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp983114ub00014/jp983114ub00014_1",
      "doi-asserted-by": "crossref",
      "first-page": "11308",
      "DOI": "10.1021/ja00150a030",
      "volume": "117",
      "author": "Ochterski J. W.",
      "year": "1995",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00016/jp983114ub00016_1",
      "doi-asserted-by": "crossref",
      "first-page": "601",
      "DOI": "10.1021/ja00809a055",
      "volume": "96",
      "author": "Hariharan P. C.",
      "year": "1974",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00016/jp983114ub00016_2",
      "first-page": "2677",
      "volume": "96",
      "author": "Hehre W. J.",
      "year": "1974",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00016/jp983114ub00016_3",
      "doi-asserted-by": "crossref",
      "first-page": "35",
      "DOI": "10.1007/BF01046554",
      "volume": "38",
      "author": "Hopkinson A. C.",
      "year": "1975",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "jp983114ub00016/jp983114ub00016_4",
      "doi-asserted-by": "crossref",
      "first-page": "1296",
      "DOI": "10.1021/ja00447a002",
      "volume": "99",
      "author": "Apeloig Y.",
      "year": "1977",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00016/jp983114ub00016_5",
      "doi-asserted-by": "crossref",
      "first-page": "5305",
      "DOI": "10.1021/ja00485a010",
      "volume": "100",
      "author": "Lischka H.",
      "year": "1978",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00016/jp983114ub00016_6",
      "doi-asserted-by": "crossref",
      "first-page": "538",
      "DOI": "10.1139/v86-085",
      "volume": "64",
      "author": "Aissani A. M.",
      "year": "1986",
      "journal-title": "J. Can. Chem."
    },
    {
      "key": "jp983114ub00016/jp983114ub00016_7",
      "doi-asserted-by": "crossref",
      "first-page": "8682",
      "DOI": "10.1021/ja00048a048",
      "volume": "114",
      "author": "Reynolds C. H.",
      "year": "1992",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00016/jp983114ub00016_8",
      "first-page": "672",
      "volume": "65",
      "author": "Koch W.",
      "year": "1992",
      "journal-title": "Croat. Chem. Acta"
    },
    {
      "key": "jp983114ub00016/jp983114ub00016_9",
      "doi-asserted-by": "crossref",
      "first-page": "3269",
      "DOI": "10.1021/ja00061a026",
      "volume": "115",
      "author": "Rodriquez C. F.",
      "year": "1993",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00016/jp983114ub00016_10",
      "first-page": "8027",
      "volume": "60",
      "author": "El-Nahas A. M.",
      "year": "1995",
      "journal-title": "J. Org. Chem."
    },
    {
      "key": "jp983114ub00016/jp983114ub00016_11",
      "first-page": "5351",
      "volume": "101",
      "author": "Frash M. V.",
      "year": "1997",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "jp983114ub00016/jp983114ub00016_12",
      "first-page": "8700",
      "volume": "8695",
      "author": "F\u01cerca\u015fiu D.",
      "year": "1997",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp983114ub00017/jp983114ub00017_1",
      "first-page": "745",
      "volume": "83",
      "author": "Reed A. E.",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp983114ub00018/jp983114ub00018_1",
      "first-page": "15",
      "volume": "18",
      "author": "Bader R. F. W.",
      "year": "1985",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "jp983114ub00018/jp983114ub00018_2",
      "doi-asserted-by": "crossref",
      "first-page": "142",
      "DOI": "10.1016/0009-2614(93)85377-Z",
      "volume": "203",
      "author": "Cioslowski J.",
      "year": "1993",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "jp983114ub00019/jp983114ub00019_1",
      "first-page": "32",
      "volume-title": "AIM calculations failed to work (ref 19b). (b) Gaussian 94 User manual",
      "author": "In Gaussian"
    },
    {
      "key": "jp983114ub00020/jp983114ub00020_1",
      "volume-title": "Gaussian 94 (Revision D2, 4, and E2)",
      "author": "Frisch M. J.",
      "year": "1995"
    },
    {
      "key": "jp983114ub00022/jp983114ub00022_1",
      "first-page": "1840",
      "volume": "23",
      "author": "Mulliken R. S.",
      "year": "1955",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp983114ub00022/jp983114ub00022_2",
      "doi-asserted-by": "crossref",
      "first-page": "1846",
      "DOI": "10.1063/1.1740590",
      "volume": "23",
      "author": "Mulliken R. S.",
      "year": "1955",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp983114ub00022/jp983114ub00022_3",
      "first-page": "2342",
      "volume": "23",
      "author": "Mulliken R. S.",
      "year": "1955",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp983114ub00022/jp983114ub00022_4",
      "first-page": "2346",
      "volume": "23",
      "author": "Mulliken R. S.",
      "year": "1955",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp983114ub00023/jp983114ub00023_1",
      "first-page": "5652",
      "volume": "98",
      "author": "Becke A. D.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp983114ub00024/jp983114ub00024_1",
      "first-page": "789",
      "volume": "37",
      "author": "Lee C.",
      "year": "1988",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "jp983114ub00025/jp983114ub00025_2",
      "first-page": "16513",
      "volume": "100",
      "author": "Scott P. A.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp983114ub00026/jp983114ub00026_1",
      "first-page": "121",
      "volume": "91",
      "author": "Ruscic B.",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp983114ub00026/jp983114ub00026_2",
      "doi-asserted-by": "crossref",
      "first-page": "5630",
      "DOI": "10.1021/j100377a040",
      "volume": "94",
      "author": "Klopper W.",
      "year": "1990",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp983114ub00026/jp983114ub00026_3",
      "doi-asserted-by": "crossref",
      "first-page": "8477",
      "DOI": "10.1021/ja00137a028",
      "volume": "117",
      "author": "Perera S. A.",
      "year": "1995",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00027/jp983114ub00027_1",
      "doi-asserted-by": "crossref",
      "first-page": "4917",
      "DOI": "10.1021/ja00457a006",
      "volume": "99",
      "author": "Dewar M. J. S.",
      "year": "1977",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp983114ub00029/jp983114ub00029_1",
      "unstructured": "(a) Scaling factors were taken from ref 25b:\u2009 0.9807 for all B3LYP calculations, 0.9661 for MP2/6-31G(d), and 0.97481 for MP2/6-311G(d,p) and MP2/6-311+G(d,p) calculations."
    },
    {
      "key": "jp983114ub00030/jp983114ub00030_1",
      "unstructured": "(a) Bachrach, S. M.Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VHC Publishers:\u2009 New York, 1994; pp 379\u2212390."
    },
    {
      "key": "jp983114ub00030/jp983114ub00030_2",
      "doi-asserted-by": "crossref",
      "first-page": "1518",
      "DOI": "10.1002/jcc.540141213",
      "volume": "14",
      "author": "Wiberg K. B.",
      "year": "1993",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp983114ub00032/jp983114ub00032_1",
      "first-page": "53",
      "volume": "271",
      "author": "Strain M. C.",
      "year": "1996",
      "journal-title": "J. Science"
    },
    {
      "key": "jp983114ub00032/jp983114ub00032_2",
      "doi-asserted-by": "crossref",
      "first-page": "49",
      "DOI": "10.1016/0009-2614(95)01301-6",
      "volume": "248",
      "author": "Burant J. C.",
      "year": "1996",
      "journal-title": "J. Chem. Phys. Lett."
    },
    {
      "key": "jp983114ub00033/jp983114ub00033_1",
      "first-page": "269",
      "volume": "34",
      "author": "For H",
      "year": "1945",
      "journal-title": "J. Res. NBS"
    }
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