DOI: 10.1021/jp012892a. Assessment of Density Functional Theory for Model SN2 Reactions: CH3X + F- (X = F, Cl, CN, OH, SH, NH2, PH2)

Assessment of Density Functional Theory for Model SN2 Reactions: CH3X + F- (X = F, Cl, CN, OH, SH, NH2, PH2)

10.1021/jp012892a

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry A (316)

Bibliography

Gonzales, J. M., Cox, R. S., Brown, S. T., Allen, W. D., & Schaefer, H. F. (2001). Assessment of Density Functional Theory for Model SN2 Reactions:â CH3X + F- (X = F, Cl, CN, OH, SH, NH2, PH2). The Journal of Physical Chemistry A, 105(50), 11327â11346.

Authors 5

Jason M. Gonzales (first)
R. Sidney Cox (additional)
Shawn T. Brown (additional)
Wesley D. Allen (additional)
Henry F. Schaefer (additional)

References 115 Referenced 119

10.1021/ja00819a059 / J. Am. Chem. Soc. by Brauman J. I. (1974)
10.1139/v76-234 / Can. J. Chem. by Tanaka K. (1976)
{'key': 'jp012892ab00003/jp012892ab00003_1', 'first-page': '427', 'volume': '13', 'author': 'Pross A.', 'year': '1989', 'journal-title': 'New J. Chem.'} / New J. Chem. by Pross A. (1989)
10.1021/ja00180a003 / J. Am. Chem. Soc. by DePuy C. H. (1990)
10.1021/ja962622j / J. Am. Chem. Soc. by Wang H. (1997)
10.1039/a900379g / J. Chem. Soc. Perk. T. by Uggerud L. (1999)
10.1021/jp001050t / J. Phys. Chem. A by Viggiano A. A. (2000)
10.1021/ja0004635 / J. Am. Chem. Soc. by Takeuchi K. (2000)
10.1021/ja993093x / J. Am. Chem. Soc. by Davico G. E. (2000)
10.1016/S1387-3806(99)00196-7 / Int. J. Mass. Spectrom. by Baschky M. C. (2000)
{'key': 'jp012892ab00011/jp012892ab00011_1', 'first-page': '343', 'volume': '185', 'author': 'Ervin K. M.', 'year': '1998', 'journal-title': 'Int. J. Mass Spectrom.'} / Int. J. Mass Spectrom. by Ervin K. M. (1998)
10.1021/jp982386u / J. Phys. Chem. A by Su T. (1998)
10.1016/S0009-2614(99)00212-2 / Chem. Phys. Lett. by Tachikawa H. (1999)
10.1021/ja990607j / J. Am. Chem. Soc. by Li G. (1999)
{'key': 'jp012892ab00015/jp012892ab00015_1', 'first-page': '887', 'volume': '111', 'author': 'Raguei S.', 'year': '1999', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Raguei S. (1999)
10.1021/jp993066t / J. Phys. Chem. A by Tachikawa H. (2000)
{'key': 'jp012892ab00017/jp012892ab00017_1', 'first-page': '277', 'volume': '21', 'author': 'Yamataka H.', 'year': '1999', 'journal-title': 'Rev. Heteroatom Chem.'} / Rev. Heteroatom Chem. by Yamataka H. (1999)
10.1021/ja9940221 / J. Am. Chem. Soc. by Okuno Y. (2000)
10.1002/oms.1210080110 / Org. Mass. Spectrom. by Dougherty R. C. (1973)
10.1021/ja00455a002 / J. Am. Chem. Soc. by Olmstead W. N. (1977)
10.1021/ja00539a003 / J. Am. Chem. Soc. by Pellerite M. J. (1980)
10.1021/ja00347a026 / J. Am. Chem. Soc. by Pellerite M. J. (1983)
10.1021/j100407a020 / J. Phys. Chem. by Dodd J. A. (1986)
10.1021/j100407a050 / J. Phys. Chem. by Lewis E. S. (1986)
10.1021/ja984315e / J. Am. Chem. Soc. by Hoz S. (1999)
10.1021/ja000881+ / J. Am. Chem. Soc. by Tonner D. S. (2000)
10.1021/ja00175a008 / J. Am. Chem. Soc. by Shi Z. (1990)
10.1021/ja00073a035 / J. Am. Chem. Soc. by Bickelhaupt F. M. (1993)
{'key': 'jp012892ab00029/jp012892ab00029_1', 'first-page': '645', 'volume': '116', 'author': 'Deng L.', 'year': '1994', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by Deng L. (1994)
10.1021/ja00112a016 / J. Am. Chem. Soc. by Glukhovtsev M. N. (1994)
10.1021/j100102a018 / J. Phys. Chem. by Wladkowski B. D. (1994)
10.1021/jo00108a005 / J. Org. Chem. by Gronert S. (1995)
10.1016/0009-2614(96)00923-2 / Chem. Phys. Lett. by Glukhovtsev M. N. (1996)
10.1002/bbpc.19971010310 / Ber. Bunsen-Ges. Phys. Chem. by Botschwina P. (1997)
10.1002/(SICI)1096-987X(19990115)20:1<114::AID-JCC12>3.0.CO;2-L / J. Comput. Chem. by Bickelhaupt F. M. (1998)
10.1016/S1387-3806(98)14195-7 / Int. J. Mass Spectrom. by Igarishi M. (1998)
10.1016/S0166-1280(98)00453-9 / J. Mol. Struct. Theochem. by Aida M. (1999)
10.1002/1096-987X(200012)21:16<1458::AID-JCC4>3.0.CO;2-2 / J. Comput. Chem. by Mo Y. R. (2000)
10.1021/jp0031000 / J. Phys. Chem. A by Parthiban S. (2001)
10.1021/jp9822539 / J. Phys. Chem. A by Kuznetsov A. M. (1999)
10.1021/ja983010x / J. Am. Chem. Soc. by Craig S. L. (1999)
10.1039/a909075d / Phys. Chem. Chem. Phys. by Langer J. (2000)
10.1021/jo991207h / J. Org. Chem. by Saunders W. H. (2000)
10.1006/jtbi.2000.1097 / J. Theor. Biol. by Ma B. Y. (2000)
10.1039/a908970e / J. Chem. Soc. Perk. T. by Jensen H. (2000)
10.1126/science.279.5358.1882 / Science by Chabinyc M. L. (1998)
10.1021/ja990814j / J. Am. Chem. Soc. by Ayotte P. (1999)
10.1126/science.266.5187.998 / Science by Hase W. L. (1994)
10.1146/annurev.pc.46.100195.002521 / Annu. Rev. Phys. Chem. by Farar J. M. (1995)
10.1021/ja00049a055 / J. Am. Chem. Soc. by Wladkowski B. D. (1992)
10.1021/ja00084a099 / J. Am. Chem. Soc. by Viggiano A. A. (1994)
10.1021/ja00141a029 / J. Am. Chem. Soc. by Wang H. (1995)
10.1021/ja00100a032 / J. Am. Chem. Soc. by Wang H. (1994)
10.1063/1.469294 / J. Chem. Phys. by Peslherbe G. H. (1995)
10.1021/ja953120t / J. Am. Chem. Soc. by Peselherbe G. H. (1995)
{'key': 'jp012892ab00056/jp012892ab00056_1', 'volume-title': 'Advances in Classical Trajectory Studies of SN2 Nucleophilic Substitution', 'volume': '2', 'author': 'Ryabov V.', 'year': '1993'} / Advances in Classical Trajectory Studies of SN2 Nucleophilic Substitution by Ryabov V. (1993)
10.1021/j100065a032 / J. Phys. Chem. by Viggiano A. A. (1994)
10.1021/j100385a014 / J. Phys. Chem by Su T. (1990)
{'key': 'jp012892ab00059/jp012892ab00059_1', 'first-page': '227', 'volume': '100', 'author': 'Viggiano A. A.', 'year': '1996', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. by Viggiano A. A. (1996)
10.1021/ja00028a013 / J. Am. Chem. Soc. by Viggiano A. A. (1992)
10.1063/1.464470 / J. Chem. Phys. by Hase W. L. (1993)
10.1139/v95-095 / Can. J. Chem. by Ziegler T. (1995)
10.1021/ja00307a044 / J. Am. Chem. Soc. by Lias S. (1985)
{'key': 'jp012892ab00064/jp012892ab00064_1', 'volume-title': 'Data 17, supplement 1', 'author': 'Lias S. G.', 'year': '1988'} / Data 17, supplement 1 by Lias S. G. (1988)
{'key': 'jp012892ab00065/jp012892ab00065_1', 'volume-title': 'Technical Report, NIST-JANAF Thermochemical Tables', 'author': 'Chase M. W. Jr.', 'year': '1998', 'edition': '4'} / Technical Report, NIST-JANAF Thermochemical Tables by Chase M. W. Jr. (1998)
10.1063/1.1321306 / J. Chem. Phys. by Cioslowski J. (2000)
10.1063/1.1677527 / J. Chem. Phys. by Hehre W. J. (1972)
10.1063/1.444267 / J. Chem. Phys. by Francl M. M. (1982)
10.1063/1.464913 / J. Chem. Phys. by Becke A. D. (1993)
10.1103/PhysRevB.37.785 / Phys. Rev. B by Lee C. (1988)
10.1103/PhysRevA.38.3098 / Phys. Rev. A by Becke A. D. (1988)
10.1103/PhysRevB.33.8822 / Phys. Rev. B by Perdew J. P. (1986)
{'key': 'jp012892ab00073/jp012892ab00073_1', 'first-page': '35', 'volume': '14', 'author': 'Čížek J.', 'year': '1969', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. by Čížek J. (1969)
10.1063/1.443164 / J. Chem. Phys. by Purvis G. D. (1982)
10.1063/1.455269 / J. Chem. Phys. by Scuseria G. E. (1988)
10.1063/1.453520 / J. Chem. Phys. by Pople J. A. (1987)
10.1063/1.1696113 / J. Chem. Phys. by Huzinaga S. (1965)
{'key': 'jp012892ab00078/jp012892ab00078_1', 'first-page': '53', 'volume': '2823', 'author': 'Dunning T. H.', 'year': '1970', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Dunning T. H. (1970)
Dunning, T. H.Methods of Electronic Structure Theory; Plenum Press: 1977; Volume 3, chapter 1, p 1. (10.1007/978-1-4757-0887-5_1)
10.1063/1.449367 / J. Chem. Phys. by Lee T. J. (1985)
10.1063/1.1676139 / J. Chem. Phys. by Dunning T. H. (1971)
10.1063/1.438980 / J. Chem. Phys. by McLean A. D. (1980)
10.1063/1.456153 / J. Chem. Phys. by Dunning T. H. (1989)
10.1063/1.462569 / J. Chem. Phys. by Kendall R. A. (1992)
10.1021/ja9739300 / J. Am. Chem. Soc. by Xie Y. (1998)
10.1080/00268979809482370 / Mol. Phys. by Rienstra-Kiracofe J. C. (1998)
10.1063/1.479531 / J. Chem. Phys. by Xie Y. (1999)
10.1021/jp984354c / J. Phys. Chem. A by Brown S. T. (1999)
10.1080/00268977000101561 / Mol. Phys. by Boys S. F. (1970)
10.1063/1.464901 / J. Chem. Phys. by Gutowski M. (1993)
{'key': 'jp012892ab00091/jp012892ab00091_1', 'volume-title': 'Gaussian 94, revision C.3', 'author': 'Frisch M. J.', 'year': '1995'} / Gaussian 94, revision C.3 by Frisch M. J. (1995)
{'key': 'jp012892ab00092/jp012892ab00092_1', 'volume-title': 'J. F.', 'author': 'Quantum Theory Project'} / J. F. by Quantum Theory Project
10.1021/ja953665n / J. Am. Chem. Soc. by Glukhovtsev M. N. (1994)
10.1007/BF00551167 / Theor. Chim. Acta by Schlegel H. B. (1977)
10.1021/ja00187a007 / J. Am. Chem. Soc. by Shi Z. (1989)
10.1021/ja00169a022 / J. Am. Chem. Soc. by Vetter R. (1990)
10.1021/ja00004a002 / J. Am. Chem. Soc. by Shi Z. (1991)
10.1021/ja00007a013 / J. Am. Chem. Soc. by Shi Z. (1991)
10.1063/1.466062 / J. Chem. Phys. by East A. L. L. (1993)
Allen, W. D.; East, A. L. L.; Császár, A. G. InStructures and Conformations of Non-Rigid Molecules; Laane, J., Dakkouri, M., van der Vecken, B., Oberhammer, H., Eds.; Kluwer: Dordrecht, 1993; pp 343−373.
10.1063/1.471858 / J. Chem. Phys. by Klippenstein S. J. (1996)
10.1063/1.473993 / J. Chem. Phys. by Allinger N. L. (1997)
10.1063/1.476449 / J. Chem. Phys. by Császár A. G. (1998)
10.1021/ja00415a068 / J. Am. Chem. Soc. by Wolfe S. (1981)
10.1021/ja00415a069 / J. Am. Chem. Soc. by Wolfe S. (1981)
10.1016/0009-2614(81)80416-2 / Chem. Phys. Lett by Yamabe S. (1981)
{'key': 'jp012892ab00108/jp012892ab00108_1', 'first-page': '1988', 'volume': '19', 'author': 'Shaik S. S.', 'year': '1988', 'journal-title': 'J. Chem. Soc., Chem. Commun.'} / J. Chem. Soc., Chem. Commun. by Shaik S. S. (1988)
10.1016/0009-2614(86)80669-8 / Chem. Phys. Lett. by Černušák I. (1986)
10.1039/F29898501531 / J. Chem. Soc., Faraday Trans. 2 by Marcos E. S. (1989)
10.1351/pac199870101969 / Pure and Appl. Chem. by Riveros J. M. (1998)
10.1063/1.466506 / J. Chem. Phys. by Wladkowski B. D. (1994)
10.1007/978-1-4757-0961-2 / Molecular Spectra and Molecular Structure: Constants of Diatomic Molecules by Huber K. P. (1979)
10.1021/jp001061m / J. Phys. Chem. A by Gritsenko O. V. (2000)
10.1063/1.1723744 / J. Chem. Phys. by Pitzer K. S. (1942)
10.1021/jp004262z / J. Phys. Chem. A by Lynch B. J. (2001)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 12:45 a.m.)
Deposited	3 years, 10 months ago (Oct. 11, 2021, 6:17 a.m.)
Indexed	5 months ago (March 26, 2025, 1:35 p.m.)
Issued	23 years, 9 months ago (Nov. 22, 2001)
Published	23 years, 9 months ago (Nov. 22, 2001)
Published Online	23 years, 9 months ago (Nov. 22, 2001)
Published Print	23 years, 9 months ago (Dec. 1, 2001)

Funders 0

None

BibTeX

@article{Gonzales_2001, title={Assessment of Density Functional Theory for Model SN2 Reactions: CH3X + F- (X = F, Cl, CN, OH, SH, NH2, PH2)}, volume={105}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/jp012892a}, DOI={10.1021/jp012892a}, number={50}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Gonzales, Jason M. and Cox, R. Sidney and Brown, Shawn T. and Allen, Wesley D. and Schaefer, Henry F.}, year={2001}, month=nov, pages={11327–11346} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        3,
        26
      ]
    ],
    "date-time": "2025-03-26T17:35:14Z",
    "timestamp": 1743010514842
  },
  "reference-count": 115,
  "publisher": "American Chemical Society (ACS)",
  "issue": "50",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2001,
        12,
        1
      ]
    ]
  },
  "DOI": "10.1021/jp012892a",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T04:45:26Z",
    "timestamp": 1027658726000
  },
  "page": "11327-11346",
  "source": "Crossref",
  "is-referenced-by-count": 119,
  "title": "Assessment of Density Functional Theory for Model S<sub>N</sub>2 Reactions:\u2009 CH<sub>3</sub>X + F<sup>-</sup> (X = F, Cl, CN, OH, SH, NH<sub>2</sub>, PH<sub>2</sub>)",
  "prefix": "10.1021",
  "volume": "105",
  "author": [
    {
      "given": "Jason M.",
      "family": "Gonzales",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602-2525"
        }
      ]
    },
    {
      "given": "R. Sidney",
      "family": "Cox",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602-2525"
        }
      ]
    },
    {
      "given": "Shawn T.",
      "family": "Brown",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602-2525"
        }
      ]
    },
    {
      "given": "Wesley D.",
      "family": "Allen",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602-2525"
        }
      ]
    },
    {
      "given": "Henry F.",
      "family": "Schaefer",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602-2525"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2001,
        11,
        22
      ]
    ]
  },
  "reference": [
    {
      "key": "jp012892ab00001/jp012892ab00001_1",
      "doi-asserted-by": "crossref",
      "first-page": "4030",
      "DOI": "10.1021/ja00819a059",
      "volume": "96",
      "author": "Brauman J. I.",
      "year": "1974",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00002/jp012892ab00002_1",
      "doi-asserted-by": "crossref",
      "first-page": "1643",
      "DOI": "10.1139/v76-234",
      "volume": "54",
      "author": "Tanaka K.",
      "year": "1976",
      "journal-title": "Can. J. Chem."
    },
    {
      "key": "jp012892ab00003/jp012892ab00003_1",
      "first-page": "427",
      "volume": "13",
      "author": "Pross A.",
      "year": "1989",
      "journal-title": "New J. Chem."
    },
    {
      "key": "jp012892ab00004/jp012892ab00004_1",
      "doi-asserted-by": "crossref",
      "first-page": "8650",
      "DOI": "10.1021/ja00180a003",
      "volume": "112",
      "author": "DePuy C. H.",
      "year": "1990",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00005/jp012892ab00005_1",
      "doi-asserted-by": "crossref",
      "first-page": "3093",
      "DOI": "10.1021/ja962622j",
      "volume": "119",
      "author": "Wang H.",
      "year": "1997",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00006/jp012892ab00006_1",
      "doi-asserted-by": "crossref",
      "first-page": "1459",
      "DOI": "10.1039/a900379g",
      "volume": "2",
      "author": "Uggerud L.",
      "year": "1999",
      "journal-title": "J. Chem. Soc. Perk. T."
    },
    {
      "key": "jp012892ab00007/jp012892ab00007_1",
      "doi-asserted-by": "crossref",
      "first-page": "6786",
      "DOI": "10.1021/jp001050t",
      "volume": "104",
      "author": "Viggiano A. A.",
      "year": "2000",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp012892ab00008/jp012892ab00008_1",
      "doi-asserted-by": "crossref",
      "first-page": "7351",
      "DOI": "10.1021/ja0004635",
      "volume": "122",
      "author": "Takeuchi K.",
      "year": "2000",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00009/jp012892ab00009_1",
      "doi-asserted-by": "crossref",
      "first-page": "1740",
      "DOI": "10.1021/ja993093x",
      "volume": "122",
      "author": "Davico G. E.",
      "year": "2000",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00010/jp012892ab00010_1",
      "doi-asserted-by": "crossref",
      "first-page": "411",
      "DOI": "10.1016/S1387-3806(99)00196-7",
      "volume": "196",
      "author": "Baschky M. C.",
      "year": "2000",
      "journal-title": "Int. J. Mass. Spectrom."
    },
    {
      "key": "jp012892ab00011/jp012892ab00011_1",
      "first-page": "343",
      "volume": "185",
      "author": "Ervin K. M.",
      "year": "1998",
      "journal-title": "Int. J. Mass Spectrom."
    },
    {
      "key": "jp012892ab00012/jp012892ab00012_1",
      "doi-asserted-by": "crossref",
      "first-page": "9819",
      "DOI": "10.1021/jp982386u",
      "volume": "102",
      "author": "Su T.",
      "year": "1998",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp012892ab00013/jp012892ab00013_1",
      "doi-asserted-by": "crossref",
      "first-page": "81",
      "DOI": "10.1016/S0009-2614(99)00212-2",
      "volume": "303",
      "author": "Tachikawa H.",
      "year": "1999",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "jp012892ab00014/jp012892ab00014_1",
      "doi-asserted-by": "crossref",
      "first-page": "7124",
      "DOI": "10.1021/ja990607j",
      "volume": "121",
      "author": "Li G.",
      "year": "1999",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00015/jp012892ab00015_1",
      "first-page": "887",
      "volume": "111",
      "author": "Raguei S.",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00016/jp012892ab00016_1",
      "doi-asserted-by": "crossref",
      "first-page": "497",
      "DOI": "10.1021/jp993066t",
      "volume": "104",
      "author": "Tachikawa H.",
      "year": "2000",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp012892ab00017/jp012892ab00017_1",
      "first-page": "277",
      "volume": "21",
      "author": "Yamataka H.",
      "year": "1999",
      "journal-title": "Rev. Heteroatom Chem."
    },
    {
      "key": "jp012892ab00018/jp012892ab00018_1",
      "doi-asserted-by": "crossref",
      "first-page": "2925",
      "DOI": "10.1021/ja9940221",
      "volume": "122",
      "author": "Okuno Y.",
      "year": "2000",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00019/jp012892ab00019_1",
      "doi-asserted-by": "crossref",
      "first-page": "81",
      "DOI": "10.1002/oms.1210080110",
      "volume": "8",
      "author": "Dougherty R. C.",
      "year": "1973",
      "journal-title": "Org. Mass. Spectrom."
    },
    {
      "key": "jp012892ab00020/jp012892ab00020_1",
      "doi-asserted-by": "crossref",
      "first-page": "4219",
      "DOI": "10.1021/ja00455a002",
      "volume": "99",
      "author": "Olmstead W. N.",
      "year": "1977",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00021/jp012892ab00021_1",
      "doi-asserted-by": "crossref",
      "first-page": "5993",
      "DOI": "10.1021/ja00539a003",
      "volume": "102",
      "author": "Pellerite M. J.",
      "year": "1980",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00022/jp012892ab00022_1",
      "doi-asserted-by": "crossref",
      "first-page": "2672",
      "DOI": "10.1021/ja00347a026",
      "volume": "105",
      "author": "Pellerite M. J.",
      "year": "1983",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00023/jp012892ab00023_1",
      "doi-asserted-by": "crossref",
      "first-page": "3559",
      "DOI": "10.1021/j100407a020",
      "volume": "90",
      "author": "Dodd J. A.",
      "year": "1986",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp012892ab00024/jp012892ab00024_1",
      "doi-asserted-by": "crossref",
      "first-page": "3756",
      "DOI": "10.1021/j100407a050",
      "volume": "90",
      "author": "Lewis E. S.",
      "year": "1986",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp012892ab00025/jp012892ab00025_1",
      "doi-asserted-by": "crossref",
      "first-page": "7724",
      "DOI": "10.1021/ja984315e",
      "volume": "121",
      "author": "Hoz S.",
      "year": "1999",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00026/jp012892ab00026_1",
      "doi-asserted-by": "crossref",
      "first-page": "8783",
      "DOI": "10.1021/ja000881+",
      "volume": "122",
      "author": "Tonner D. S.",
      "year": "2000",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00027/jp012892ab00027_1",
      "doi-asserted-by": "crossref",
      "first-page": "6789",
      "DOI": "10.1021/ja00175a008",
      "volume": "112",
      "author": "Shi Z.",
      "year": "1990",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00028/jp012892ab00028_1",
      "doi-asserted-by": "crossref",
      "first-page": "9160",
      "DOI": "10.1021/ja00073a035",
      "volume": "115",
      "author": "Bickelhaupt F. M.",
      "year": "1993",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00029/jp012892ab00029_1",
      "first-page": "645",
      "volume": "116",
      "author": "Deng L.",
      "year": "1994",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00030/jp012892ab00030_1",
      "doi-asserted-by": "crossref",
      "first-page": "2024",
      "DOI": "10.1021/ja00112a016",
      "volume": "117",
      "author": "Glukhovtsev M. N.",
      "year": "1994",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00031/jp012892ab00031_1",
      "doi-asserted-by": "crossref",
      "first-page": "532",
      "DOI": "10.1021/j100102a018",
      "volume": "98",
      "author": "Wladkowski B. D.",
      "year": "1994",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp012892ab00032/jp012892ab00032_1",
      "doi-asserted-by": "crossref",
      "first-page": "488",
      "DOI": "10.1021/jo00108a005",
      "volume": "60",
      "author": "Gronert S.",
      "year": "1995",
      "journal-title": "J. Org. Chem."
    },
    {
      "key": "jp012892ab00033/jp012892ab00033_1",
      "doi-asserted-by": "crossref",
      "first-page": "558",
      "DOI": "10.1016/0009-2614(96)00923-2",
      "volume": "260",
      "author": "Glukhovtsev M. N.",
      "year": "1996",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "jp012892ab00034/jp012892ab00034_1",
      "doi-asserted-by": "crossref",
      "first-page": "387",
      "DOI": "10.1002/bbpc.19971010310",
      "volume": "101",
      "author": "Botschwina P.",
      "year": "1997",
      "journal-title": "Ber. Bunsen-Ges. Phys. Chem."
    },
    {
      "key": "jp012892ab00035/jp012892ab00035_1",
      "doi-asserted-by": "crossref",
      "first-page": "114",
      "DOI": "10.1002/(SICI)1096-987X(19990115)20:1<114::AID-JCC12>3.0.CO;2-L",
      "volume": "20",
      "author": "Bickelhaupt F. M.",
      "year": "1998",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp012892ab00036/jp012892ab00036_1",
      "doi-asserted-by": "crossref",
      "first-page": "151",
      "DOI": "10.1016/S1387-3806(98)14195-7",
      "volume": "181",
      "author": "Igarishi M.",
      "year": "1998",
      "journal-title": "Int. J. Mass Spectrom."
    },
    {
      "key": "jp012892ab00037/jp012892ab00037_1",
      "doi-asserted-by": "crossref",
      "first-page": "417",
      "DOI": "10.1016/S0166-1280(98)00453-9",
      "volume": "462",
      "author": "Aida M.",
      "year": "1999",
      "journal-title": "J. Mol. Struct. Theochem."
    },
    {
      "key": "jp012892ab00038/jp012892ab00038_1",
      "doi-asserted-by": "crossref",
      "first-page": "1458",
      "DOI": "10.1002/1096-987X(200012)21:16<1458::AID-JCC4>3.0.CO;2-2",
      "volume": "21",
      "author": "Mo Y. R.",
      "year": "2000",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp012892ab00039/jp012892ab00039_1",
      "doi-asserted-by": "crossref",
      "first-page": "895",
      "DOI": "10.1021/jp0031000",
      "volume": "105",
      "author": "Parthiban S.",
      "year": "2001",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp012892ab00040/jp012892ab00040_1",
      "doi-asserted-by": "crossref",
      "first-page": "1239",
      "DOI": "10.1021/jp9822539",
      "volume": "103",
      "author": "Kuznetsov A. M.",
      "year": "1999",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp012892ab00041/jp012892ab00041_1",
      "doi-asserted-by": "crossref",
      "first-page": "6690",
      "DOI": "10.1021/ja983010x",
      "volume": "121",
      "author": "Craig S. L.",
      "year": "1999",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00042/jp012892ab00042_1",
      "doi-asserted-by": "crossref",
      "first-page": "1001",
      "DOI": "10.1039/a909075d",
      "volume": "2",
      "author": "Langer J.",
      "year": "2000",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "jp012892ab00043/jp012892ab00043_1",
      "doi-asserted-by": "crossref",
      "first-page": "681",
      "DOI": "10.1021/jo991207h",
      "volume": "65",
      "author": "Saunders W. H.",
      "year": "2000",
      "journal-title": "J. Org. Chem."
    },
    {
      "key": "jp012892ab00044/jp012892ab00044_1",
      "doi-asserted-by": "crossref",
      "first-page": "383",
      "DOI": "10.1006/jtbi.2000.1097",
      "volume": "203",
      "author": "Ma B. Y.",
      "year": "2000",
      "journal-title": "J. Theor. Biol."
    },
    {
      "key": "jp012892ab00045/jp012892ab00045_1",
      "doi-asserted-by": "crossref",
      "first-page": "1251",
      "DOI": "10.1039/a908970e",
      "volume": "2",
      "author": "Jensen H.",
      "year": "2000",
      "journal-title": "J. Chem. Soc. Perk. T."
    },
    {
      "key": "jp012892ab00046/jp012892ab00046_1",
      "doi-asserted-by": "crossref",
      "first-page": "1882",
      "DOI": "10.1126/science.279.5358.1882",
      "volume": "279",
      "author": "Chabinyc M. L.",
      "year": "1998",
      "journal-title": "Science"
    },
    {
      "key": "jp012892ab00047/jp012892ab00047_1",
      "doi-asserted-by": "crossref",
      "first-page": "6950",
      "DOI": "10.1021/ja990814j",
      "volume": "121",
      "author": "Ayotte P.",
      "year": "1999",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00048/jp012892ab00048_1",
      "doi-asserted-by": "crossref",
      "first-page": "998",
      "DOI": "10.1126/science.266.5187.998",
      "volume": "266",
      "author": "Hase W. L.",
      "year": "1994",
      "journal-title": "Science"
    },
    {
      "key": "jp012892ab00049/jp012892ab00049_1",
      "doi-asserted-by": "crossref",
      "first-page": "525",
      "DOI": "10.1146/annurev.pc.46.100195.002521",
      "volume": "46",
      "author": "Farar J. M.",
      "year": "1995",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "key": "jp012892ab00050/jp012892ab00050_1",
      "doi-asserted-by": "crossref",
      "first-page": "9136",
      "DOI": "10.1021/ja00049a055",
      "volume": "114",
      "author": "Wladkowski B. D.",
      "year": "1992",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00051/jp012892ab00051_1",
      "doi-asserted-by": "crossref",
      "first-page": "2213",
      "DOI": "10.1021/ja00084a099",
      "volume": "116",
      "author": "Viggiano A. A.",
      "year": "1994",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00052/jp012892ab00052_1",
      "doi-asserted-by": "crossref",
      "first-page": "9347",
      "DOI": "10.1021/ja00141a029",
      "volume": "117",
      "author": "Wang H.",
      "year": "1995",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00053/jp012892ab00053_1",
      "doi-asserted-by": "crossref",
      "first-page": "9644",
      "DOI": "10.1021/ja00100a032",
      "volume": "116",
      "author": "Wang H.",
      "year": "1994",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00054/jp012892ab00054_1",
      "doi-asserted-by": "crossref",
      "first-page": "5626",
      "DOI": "10.1063/1.469294",
      "volume": "102",
      "author": "Peslherbe G. H.",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00055/jp012892ab00055_1",
      "doi-asserted-by": "crossref",
      "first-page": "2257",
      "DOI": "10.1021/ja953120t",
      "volume": "118",
      "author": "Peselherbe G. H.",
      "year": "1995",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00056/jp012892ab00056_1",
      "volume-title": "Advances in Classical Trajectory Studies of SN2 Nucleophilic Substitution",
      "volume": "2",
      "author": "Ryabov V.",
      "year": "1993"
    },
    {
      "key": "jp012892ab00057/jp012892ab00057_1",
      "doi-asserted-by": "crossref",
      "first-page": "3740",
      "DOI": "10.1021/j100065a032",
      "volume": "98",
      "author": "Viggiano A. A.",
      "year": "1994",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp012892ab00058/jp012892ab00058_1",
      "doi-asserted-by": "crossref",
      "first-page": "8426",
      "DOI": "10.1021/j100385a014",
      "volume": "94",
      "author": "Su T.",
      "year": "1990",
      "journal-title": "J. Phys. Chem"
    },
    {
      "key": "jp012892ab00059/jp012892ab00059_1",
      "first-page": "227",
      "volume": "100",
      "author": "Viggiano A. A.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp012892ab00060/jp012892ab00060_1",
      "doi-asserted-by": "crossref",
      "first-page": "477",
      "DOI": "10.1021/ja00028a013",
      "volume": "114",
      "author": "Viggiano A. A.",
      "year": "1992",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00061/jp012892ab00061_1",
      "doi-asserted-by": "crossref",
      "first-page": "8626",
      "DOI": "10.1063/1.464470",
      "volume": "98",
      "author": "Hase W. L.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00062/jp012892ab00062_1",
      "doi-asserted-by": "crossref",
      "first-page": "743",
      "DOI": "10.1139/v95-095",
      "volume": "73",
      "author": "Ziegler T.",
      "year": "1995",
      "journal-title": "Can. J. Chem."
    },
    {
      "key": "jp012892ab00063/jp012892ab00063_1",
      "doi-asserted-by": "crossref",
      "first-page": "6089",
      "DOI": "10.1021/ja00307a044",
      "volume": "107",
      "author": "Lias S.",
      "year": "1985",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00064/jp012892ab00064_1",
      "volume-title": "Data 17, supplement 1",
      "author": "Lias S. G.",
      "year": "1988"
    },
    {
      "key": "jp012892ab00065/jp012892ab00065_1",
      "volume-title": "Technical Report, NIST-JANAF Thermochemical Tables",
      "author": "Chase M. W. Jr.",
      "year": "1998",
      "edition": "4"
    },
    {
      "key": "jp012892ab00066/jp012892ab00066_1",
      "doi-asserted-by": "crossref",
      "first-page": "9377",
      "DOI": "10.1063/1.1321306",
      "volume": "113",
      "author": "Cioslowski J.",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00067/jp012892ab00067_1",
      "doi-asserted-by": "crossref",
      "first-page": "2257",
      "DOI": "10.1063/1.1677527",
      "volume": "56",
      "author": "Hehre W. J.",
      "year": "1972",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00068/jp012892ab00068_1",
      "doi-asserted-by": "crossref",
      "first-page": "3654",
      "DOI": "10.1063/1.444267",
      "volume": "77",
      "author": "Francl M. M.",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00069/jp012892ab00069_1",
      "doi-asserted-by": "crossref",
      "first-page": "5648",
      "DOI": "10.1063/1.464913",
      "volume": "98",
      "author": "Becke A. D.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00070/jp012892ab00070_1",
      "doi-asserted-by": "crossref",
      "first-page": "785",
      "DOI": "10.1103/PhysRevB.37.785",
      "volume": "37",
      "author": "Lee C.",
      "year": "1988",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp012892ab00071/jp012892ab00071_1",
      "doi-asserted-by": "crossref",
      "first-page": "3098",
      "DOI": "10.1103/PhysRevA.38.3098",
      "volume": "38",
      "author": "Becke A. D.",
      "year": "1988",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "jp012892ab00072/jp012892ab00072_1",
      "doi-asserted-by": "crossref",
      "first-page": "8822",
      "DOI": "10.1103/PhysRevB.33.8822",
      "volume": "33",
      "author": "Perdew J. P.",
      "year": "1986",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp012892ab00073/jp012892ab00073_1",
      "first-page": "35",
      "volume": "14",
      "author": "\u010c\u00ed\u017eek J.",
      "year": "1969",
      "journal-title": "Adv. Chem. Phys."
    },
    {
      "key": "jp012892ab00074/jp012892ab00074_1",
      "doi-asserted-by": "crossref",
      "first-page": "1910",
      "DOI": "10.1063/1.443164",
      "volume": "76",
      "author": "Purvis G. D.",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00075/jp012892ab00075_1",
      "doi-asserted-by": "crossref",
      "first-page": "7382",
      "DOI": "10.1063/1.455269",
      "volume": "89",
      "author": "Scuseria G. E.",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00076/jp012892ab00076_1",
      "doi-asserted-by": "crossref",
      "first-page": "5968",
      "DOI": "10.1063/1.453520",
      "volume": "87",
      "author": "Pople J. A.",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00077/jp012892ab00077_1",
      "doi-asserted-by": "crossref",
      "first-page": "1293",
      "DOI": "10.1063/1.1696113",
      "volume": "42",
      "author": "Huzinaga S.",
      "year": "1965",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00078/jp012892ab00078_1",
      "first-page": "53",
      "volume": "2823",
      "author": "Dunning T. H.",
      "year": "1970",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00079/jp012892ab00079_1",
      "doi-asserted-by": "crossref",
      "unstructured": "Dunning, T. H.Methods of Electronic Structure Theory; Plenum Press:\u2009 1977; Volume 3, chapter 1, p 1.",
      "DOI": "10.1007/978-1-4757-0887-5_1"
    },
    {
      "key": "jp012892ab00080/jp012892ab00080_1",
      "doi-asserted-by": "crossref",
      "first-page": "1784",
      "DOI": "10.1063/1.449367",
      "volume": "83",
      "author": "Lee T. J.",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00081/jp012892ab00081_1",
      "doi-asserted-by": "crossref",
      "first-page": "716",
      "DOI": "10.1063/1.1676139",
      "volume": "55",
      "author": "Dunning T. H.",
      "year": "1971",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00082/jp012892ab00082_1",
      "doi-asserted-by": "crossref",
      "first-page": "5639",
      "DOI": "10.1063/1.438980",
      "volume": "72",
      "author": "McLean A. D.",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00083/jp012892ab00083_1",
      "doi-asserted-by": "crossref",
      "first-page": "1007",
      "DOI": "10.1063/1.456153",
      "volume": "90",
      "author": "Dunning T. H.",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00084/jp012892ab00084_1",
      "doi-asserted-by": "crossref",
      "first-page": "6796",
      "DOI": "10.1063/1.462569",
      "volume": "96",
      "author": "Kendall R. A.",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00085/jp012892ab00085_1",
      "doi-asserted-by": "crossref",
      "first-page": "3773",
      "DOI": "10.1021/ja9739300",
      "volume": "120",
      "author": "Xie Y.",
      "year": "1998",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00086/jp012892ab00086_1",
      "doi-asserted-by": "crossref",
      "first-page": "767",
      "DOI": "10.1080/00268979809482370",
      "volume": "94",
      "author": "Rienstra-Kiracofe J. C.",
      "year": "1998",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "jp012892ab00087/jp012892ab00087_1",
      "doi-asserted-by": "crossref",
      "first-page": "2532",
      "DOI": "10.1063/1.479531",
      "volume": "111",
      "author": "Xie Y.",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00088/jp012892ab00088_1",
      "doi-asserted-by": "crossref",
      "first-page": "4065",
      "DOI": "10.1021/jp984354c",
      "volume": "103",
      "author": "Brown S. T.",
      "year": "1999",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp012892ab00089/jp012892ab00089_1",
      "doi-asserted-by": "crossref",
      "first-page": "553",
      "DOI": "10.1080/00268977000101561",
      "volume": "19",
      "author": "Boys S. F.",
      "year": "1970",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "jp012892ab00090/jp012892ab00090_1",
      "doi-asserted-by": "crossref",
      "first-page": "5540",
      "DOI": "10.1063/1.464901",
      "volume": "98",
      "author": "Gutowski M.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00091/jp012892ab00091_1",
      "volume-title": "Gaussian 94, revision C.3",
      "author": "Frisch M. J.",
      "year": "1995"
    },
    {
      "key": "jp012892ab00092/jp012892ab00092_1",
      "volume-title": "J. F.",
      "author": "Quantum Theory Project"
    },
    {
      "key": "jp012892ab00093/jp012892ab00093_1",
      "doi-asserted-by": "crossref",
      "first-page": "6273",
      "DOI": "10.1021/ja953665n",
      "volume": "118",
      "author": "Glukhovtsev M. N.",
      "year": "1994",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00094/jp012892ab00094_1",
      "doi-asserted-by": "crossref",
      "first-page": "245",
      "DOI": "10.1007/BF00551167",
      "volume": "44",
      "author": "Schlegel H. B.",
      "year": "1977",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "jp012892ab00096/jp012892ab00096_1",
      "doi-asserted-by": "crossref",
      "first-page": "1575",
      "DOI": "10.1021/ja00187a007",
      "volume": "111",
      "author": "Shi Z.",
      "year": "1989",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00097/jp012892ab00097_1",
      "doi-asserted-by": "crossref",
      "first-page": "5136",
      "DOI": "10.1021/ja00169a022",
      "volume": "112",
      "author": "Vetter R.",
      "year": "1990",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00098/jp012892ab00098_1",
      "doi-asserted-by": "crossref",
      "first-page": "1072",
      "DOI": "10.1021/ja00004a002",
      "volume": "113",
      "author": "Shi Z.",
      "year": "1991",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00099/jp012892ab00099_1",
      "doi-asserted-by": "crossref",
      "first-page": "2434",
      "DOI": "10.1021/ja00007a013",
      "volume": "113",
      "author": "Shi Z.",
      "year": "1991",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00100/jp012892ab00100_1",
      "doi-asserted-by": "crossref",
      "first-page": "4638",
      "DOI": "10.1063/1.466062",
      "volume": "99",
      "author": "East A. L. L.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00101/jp012892ab00101_1",
      "unstructured": "Allen, W. D.; East, A. L. L.; Cs\u00e1sz\u00e1r, A. G. InStructures and Conformations of Non-Rigid Molecules; Laane, J., Dakkouri, M., van der Vecken, B., Oberhammer, H., Eds.; Kluwer:\u2009 Dordrecht, 1993; pp 343\u2212373."
    },
    {
      "key": "jp012892ab00102/jp012892ab00102_1",
      "doi-asserted-by": "crossref",
      "first-page": "118",
      "DOI": "10.1063/1.471858",
      "volume": "105",
      "author": "Klippenstein S. J.",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00103/jp012892ab00103_1",
      "doi-asserted-by": "crossref",
      "first-page": "5143",
      "DOI": "10.1063/1.473993",
      "volume": "106",
      "author": "Allinger N. L.",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00104/jp012892ab00104_1",
      "doi-asserted-by": "crossref",
      "first-page": "9751",
      "DOI": "10.1063/1.476449",
      "volume": "108",
      "author": "Cs\u00e1sz\u00e1r A. G.",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00105/jp012892ab00105_1",
      "doi-asserted-by": "crossref",
      "first-page": "7692",
      "DOI": "10.1021/ja00415a068",
      "volume": "103",
      "author": "Wolfe S.",
      "year": "1981",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00106/jp012892ab00106_1",
      "doi-asserted-by": "crossref",
      "first-page": "7694",
      "DOI": "10.1021/ja00415a069",
      "volume": "103",
      "author": "Wolfe S.",
      "year": "1981",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp012892ab00107/jp012892ab00107_1",
      "doi-asserted-by": "crossref",
      "first-page": "598",
      "DOI": "10.1016/0009-2614(81)80416-2",
      "volume": "84",
      "author": "Yamabe S.",
      "year": "1981",
      "journal-title": "Chem. Phys. Lett"
    },
    {
      "key": "jp012892ab00108/jp012892ab00108_1",
      "first-page": "1988",
      "volume": "19",
      "author": "Shaik S. S.",
      "year": "1988",
      "journal-title": "J. Chem. Soc., Chem. Commun."
    },
    {
      "key": "jp012892ab00109/jp012892ab00109_1",
      "doi-asserted-by": "crossref",
      "first-page": "538",
      "DOI": "10.1016/0009-2614(86)80669-8",
      "volume": "128",
      "author": "\u010cernu\u0161\u00e1k I.",
      "year": "1986",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "jp012892ab00110/jp012892ab00110_1",
      "doi-asserted-by": "crossref",
      "first-page": "1531",
      "DOI": "10.1039/F29898501531",
      "volume": "85",
      "author": "Marcos E. S.",
      "year": "1989",
      "journal-title": "J. Chem. Soc., Faraday Trans. 2"
    },
    {
      "key": "jp012892ab00111/jp012892ab00111_1",
      "doi-asserted-by": "crossref",
      "first-page": "1969",
      "DOI": "10.1351/pac199870101969",
      "volume": "70",
      "author": "Riveros J. M.",
      "year": "1998",
      "journal-title": "Pure and Appl. Chem."
    },
    {
      "key": "jp012892ab00112/jp012892ab00112_1",
      "doi-asserted-by": "crossref",
      "first-page": "2058",
      "DOI": "10.1063/1.466506",
      "volume": "100",
      "author": "Wladkowski B. D.",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00113/jp012892ab00113_1",
      "doi-asserted-by": "crossref",
      "DOI": "10.1007/978-1-4757-0961-2",
      "volume-title": "Molecular Spectra and Molecular Structure:\u2009 Constants of Diatomic Molecules",
      "author": "Huber K. P.",
      "year": "1979"
    },
    {
      "key": "jp012892ab00115/jp012892ab00115_1",
      "doi-asserted-by": "crossref",
      "first-page": "8558",
      "DOI": "10.1021/jp001061m",
      "volume": "104",
      "author": "Gritsenko O. V.",
      "year": "2000",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp012892ab00116/jp012892ab00116_1",
      "doi-asserted-by": "crossref",
      "first-page": "428",
      "DOI": "10.1063/1.1723744",
      "volume": "10",
      "author": "Pitzer K. S.",
      "year": "1942",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp012892ab00117/jp012892ab00117_1",
      "doi-asserted-by": "crossref",
      "first-page": "2936",
      "DOI": "10.1021/jp004262z",
      "volume": "105",
      "author": "Lynch B. J.",
      "year": "2001",
      "journal-title": "J. Phys. Chem. A"
    }
  ],
  "container-title": "The Journal of Physical Chemistry A",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/jp012892a",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2021,
        10,
        11
      ]
    ],
    "date-time": "2021-10-11T10:17:31Z",
    "timestamp": 1633947451000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/jp012892a"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2001,
        11,
        22
      ]
    ]
  },
  "references-count": 115,
  "journal-issue": {
    "issue": "50",
    "published-print": {
      "date-parts": [
        [
          2001,
          12,
          1
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/jp012892a"
  ],
  "URL": "http://dx.doi.org/10.1021/jp012892a",
  "relation": {},
  "ISSN": [
    "1089-5639",
    "1520-5215"
  ],
  "subject": [],
  "container-title-short": "J. Phys. Chem. A",
  "published": {
    "date-parts": [
      [
        2001,
        11,
        22
      ]
    ]
  }
}