DOI: 10.1021/jp003468x. Solvation Effects on the SN2 Reaction between CH3Cl and Cl- in Water

Solvation Effects on the SN2 Reaction between CH3Cl and Cl- in Water

10.1021/jp003468x

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry A (316)

Bibliography

Ensing, B., Meijer, E. J., BlÃ¶chl, P. E., & Baerends, E. J. (2001). Solvation Effects on the SN2 Reaction between CH3Cl and Cl- in Water. The Journal of Physical Chemistry A, 105(13), 3300â3310.

Authors 4

Bernd Ensing (first)
Evert Jan Meijer (additional)
P. E. Blöchl (additional)
Evert Jan Baerends (additional)

References 90 Referenced 90

10.1103/PhysRevLett.55.2471 / Phys. Rev. Lett. by Car R. (1985)
10.1063/1.465574 / J. Chem. Phys. by Laasonen K. (1993)
10.1063/1.471957 / J. Chem. Phys. by Sprik M. (1996)
10.1021/j100016a003 / J. Phys. Chem. by Tuckerman M. (1995)
10.1063/1.469654 / J. Chem. Phys. by Tuckerman M. (1995)
10.1021/jp972146z / J. Phys. Chem. A by Meijer E. J. (1998)
10.1021/ja972935u / J. Am. Chem. Soc. by Meijer E. J. (1998)
10.1021/ja00102a034 / J. Am. Chem. Soc. by Deng L. (1994)
{'key': 'jp003468xb00009/jp003468xb00009_1', 'first-page': '426', 'volume': '99', 'author': 'Botschwina P.', 'year': '1998', 'journal-title': 'Theor. Chem. Acc.'} / Theor. Chem. Acc. by Botschwina P. (1998)
10.1021/ja00112a016 / J. Am. Chem. Soc. by Glukhovtsev M. N. (1995)
10.1016/0009-2614(96)00923-2 / Chem. Phys. Lett. by Glukhovtsev M. N. (1996)
10.1021/ja00169a022 / J. Am. Chem. Soc. by Vetter R. (1990)
10.1021/ja961673d / J. Am. Chem. Soc. by Streitwieser A. (1997)
10.1002/oms.1210080109 / Org. Mass. Spectrosc. by Dougherty R. C. (1973)
10.1021/ja00229a064 / J. Am. Chem. Soc. by Barlow S. E. (1988)
10.1021/ja00290a005 / J. Am. Chem. Soc. by Larson J. W. (1985)
10.1021/ja00287a028 / J. Am. Chem. Soc. by Chandrasekhar J. (1985)
{'key': 'jp003468xb00018/jp003468xb00018_1', 'first-page': '87', 'volume': '16', 'author': 'Albery W. J.', 'year': '1978', 'journal-title': 'Adv. Phys. Org. Chem.'} / Adv. Phys. Org. Chem. by Albery W. J. (1978)
10.1016/S0009-2614(89)87314-2 / Chem. Phys. Lett by Carter E. A. (1989)
{'key': 'jp003468xb00020/jp003468xb00020_1', 'volume-title': 'Density-Functional Theory of Atoms and Molecules', 'author': 'Parr R. G.', 'year': '1989'} / Density-Functional Theory of Atoms and Molecules by Parr R. G. (1989)
10.1103/PhysRevB.23.5048 / Phys. Rev. B by Perdew J. P. (1981)
10.1103/PhysRevLett.45.566 / J. Phys. Rev. Lett. by Ceperley D. M. (1980)
10.1063/1.462066 / J. Chem. Phys. by Becke A. D. (1992)
10.1103/PhysRevB.33.8822 / Phys. Rev. B by Perdew J. P. (1986)
10.1103/PhysRev.159.98 / Phys. Rev. by Verlet L. (1967)
10.1063/1.447334 / J. Chem. Phys. by Nosé S. J. (1984)
10.1103/PhysRevB.50.17953 / Phys. Rev. B by Blöchl P. E. (1994)
10.1103/PhysRevB.57.14690 / Phys. Rev. B by Petrilli H. M. (1998)
{'key': 'jp003468xb00029/jp003468xb00029_1', 'author': 'Blöchl P. E.', 'year': '2000', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B by Blöchl P. E. (2000)
10.1016/0301-0104(73)80059-X / Chem. Phys. by Baerends E. (1973)
{'key': 'jp003468xb00031/jp003468xb00031_1', 'volume-title': 'Understanding Molecular Simulation', 'author': 'Frenkel D.', 'year': '1996'} / Understanding Molecular Simulation by Frenkel D. (1996)
10.1063/1.436049 / J. Chem. Phys. by Chandler D. (1978)
{'key': 'jp003468xb00033/jp003468xb00033_1', 'volume-title': 'Computer Simulations of Biomolecular Systems:\u2009 Theoretical and Experimental Applications', 'volume': '1', 'author': 'van Gunsteren W.', 'year': '1989'} / Computer Simulations of Biomolecular Systems: Theoretical and Experimental Applications by van Gunsteren W. (1989)
{'key': 'jp003468xb00034/jp003468xb00034_1', 'first-page': '327', 'volume': '23', 'author': 'Ryckaert J. P.', 'year': '1977', 'journal-title': 'J. Comput. Chem.'} / J. Comput. Chem. by Ryckaert J. P. (1977)
10.1063/1.472061 / J. Chem. Phys. by Neria E. (1996)
10.1021/ja953510f / J. Am. Chem. Soc. by Margl P. (1996)
10.1063/1.477019 / J. Chem. Phys. by den Otter W. K. (1998)
10.1063/1.477419 / J. Chem. Phys. by Sprik M. (1998)
10.1063/1.470314 / J. Chem. Phys. by Blöchl P. E. (1995)
{'key': 'jp003468xb00040/jp003468xb00040_1', 'volume-title': 'Physical Chemistry', 'author': 'Atkins P. W.', 'year': '1990'} / Physical Chemistry by Atkins P. W. (1990)
{'key': 'jp003468xb00041/jp003468xb00041_1', 'volume-title': '−4.9 ± 0.157', 'author': 'Feyereisen'} / −4.9 ± 0.157 by Feyereisen
10.1007/s002140050248 / Theor. Chim. Acta by Halkier A. (1997)
10.1021/j100091a024 / J. Phys. Chem. by Kim K. (1994)
10.1002/(SICI)1097-461X(1997)64:4<427::AID-QUA5>3.0.CO;2-Y / Int. J. Quantum Chem. by Proynov E. I. (1997)
10.1103/PhysRevA.38.3098 / Phys. Rev. A by Becke A. D. (1988)
10.1103/PhysRevB.33.8800 / Phys. Rev. B by Perdew J. P. (1986)
10.1021/j100009a030 / J. Phys. Chem. by Combariza J. E. (1995)
10.1039/dc9786600199 / Faraday Discuss. Chem. Soc. by Krynicki K. (1978)
10.1021/ja00104a073 / J. Am. Chem. Soc. by Laasonen K. (1994)
10.1021/jp962513r / J. Phys. Chem. A by Laasonen K. (1997)
10.1021/ja00316a012 / J. Am. Chem. Soc. by Chandrasekhar J. (1984)
10.1021/j100379a060 / J. Phys. Chem. by Sprik M. (1990)
10.1021/j100307a008 / J. Phys. Chem. by Enderby J. E. (1987)
10.1021/jp984837g / J. Phys. Chem. B by Geissler P. L. (1999)
10.1021/jp952860l / J. Phys. Chem. by Feyereisen M. W. (1996)
10.1063/1.474820 / J. Chem. Phys. by Schütz M. (1997)
10.1063/1.471605 / J. Chem. Phys. by Xantheas S. S. (1996)
10.1039/a902109d / Phys. Chem. Chem. Phys. by Hobza P. (1999)
10.1063/1.473182 / J. Chem. Phys. by Curtiss L. A. (1997)
10.1063/1.456415 / J. Chem. Phys. by Pople J. A. (1989)
10.1063/1.458892 / J. Chem. Phys. by Curtiss L. A. (1990)
{'key': 'jp003468xb00064/jp003468xb00064_1', 'volume-title': 'The Chemical Society: London', 'author': 'In Tables', 'year': '1965'} / The Chemical Society: London by In Tables (1965)
{'key': 'jp003468xb00065/jp003468xb00065_1', 'volume-title': 'Structure Data of Free Polyatomic Molecules', 'volume': '7', 'author': 'Callomon J. H.', 'year': '1976'} / Structure Data of Free Polyatomic Molecules by Callomon J. H. (1976)
10.1007/978-1-4757-0961-2 / Molecular Spectra and Molecular Structure IV: Constants of Diatomic Molecules by Huber K. P. (1979)
10.1063/1.555605 / J. Phys. Chem. Ref. Data by Harmony M. D. (1979)
10.1039/a904357h / Phys. Chem. Chem. Phys. by Tuma C. (1999)
10.1080/002689797169943 / Mol. Phys. by Mok D. K. W. (1997)
10.1080/00268979909482993 / Mol. Phys. by Klopper W. (1999)
10.1063/1.465599 / J. Chem. Phys. by Xantheas S. S. (1993)
10.1016/0022-2852(80)90031-4 / J. Mol. Spectrosc. by Bentwood R. M. (1980)
10.1063/1.439795 / J. Chem. Phys. by Odutola J. A. (1980)
10.1063/1.438628 / J. Chem. Phys. by Curtiss L. A. (1979)
10.1016/0301-0104(82)85006-4 / Chem. Phys. by Reimers J. J. (1982)
10.1063/1.463856 / J. Chem. Phys. by van Duijneveldt (1992)
10.1021/ja00156a020 / J. Am. Chem. Soc. by Dunbar R. C. (1995)
10.1021/jp960779s / J. Phys. Chem. by Xantheas S. S. (1996)
10.1021/j100324a051 / J. Phys. Chem. by Hiraoka K. (1988)
10.1021/j100271a049 / J. Phys. Chem. by Sieck L. W. (1985)
10.1016/0009-2614(86)80557-7 / Chem. Phys. Lett. by Yamabe S. (1986)
{'key': 'jp003468xb00082/jp003468xb00082_1', 'volume-title': 'Chemical Rubber: Boca Raton', 'author': 'In CRC', 'year': '1994'} / Chemical Rubber: Boca Raton by In CRC (1994)
10.1063/1.445869 / J. Chem. Phys. by Jorgensen W. L. (1983)
10.1063/1.476482 / J. Chem. Phys. by van der Stoel D. (1998)
10.1016/0301-0104(89)80166-1 / Chem. Phys. by Watanabe K. (1989)
10.1021/jp952324t / J. Phys. Chem. by Liu Y. (1996)
10.1063/1.479546 / J. Chem. Phys. by Chandra A. (1999)
10.1063/1.468403 / J. Chem. Phys. by Tromp R. H. (1994)
10.1039/DF9674300097 / Discuss. Faraday Soc. by Narten A. H. (1967)
10.1063/1.1676403 / J. Chem. Phys. by Narten A. H. (1971)
Newsome, J. R.; Neilson, G. W.; Enderby, J. E.J. Phys. C: Solid StatePhys.1980,923, 13. (10.1088/0022-3719/13/32/001)
10.1088/0034-4885/44/6/001 / Rep. Prog. Phys. by Enderby J. E. (1981)

Dates

Type	When
Created	23 years ago (July 26, 2002, 12:56 a.m.)
Deposited	3 years, 10 months ago (Oct. 8, 2021, 12:59 p.m.)
Indexed	1 month, 1 week ago (July 16, 2025, 8:10 a.m.)
Issued	24 years, 5 months ago (March 1, 2001)
Published	24 years, 5 months ago (March 1, 2001)
Published Online	24 years, 5 months ago (March 1, 2001)
Published Print	24 years, 4 months ago (April 1, 2001)

Funders 0

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BibTeX

@article{Ensing_2001, title={Solvation Effects on the SN2 Reaction between CH3Cl and Cl- in Water}, volume={105}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/jp003468x}, DOI={10.1021/jp003468x}, number={13}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Ensing, Bernd and Meijer, Evert Jan and Blöchl, P. E. and Baerends, Evert Jan}, year={2001}, month=mar, pages={3300–3310} }

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      "DOI": "10.1103/PhysRevLett.55.2471",
      "volume": "55",
      "author": "Car R.",
      "year": "1985",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "jp003468xb00002/jp003468xb00002_1",
      "doi-asserted-by": "crossref",
      "first-page": "9080",
      "DOI": "10.1063/1.465574",
      "volume": "99",
      "author": "Laasonen K.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00003/jp003468xb00003_1",
      "doi-asserted-by": "crossref",
      "first-page": "1142",
      "DOI": "10.1063/1.471957",
      "volume": "105",
      "author": "Sprik M.",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00004/jp003468xb00004_1",
      "doi-asserted-by": "crossref",
      "first-page": "5749",
      "DOI": "10.1021/j100016a003",
      "volume": "99",
      "author": "Tuckerman M.",
      "year": "1995",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp003468xb00005/jp003468xb00005_1",
      "doi-asserted-by": "crossref",
      "first-page": "150",
      "DOI": "10.1063/1.469654",
      "volume": "103",
      "author": "Tuckerman M.",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00006/jp003468xb00006_1",
      "doi-asserted-by": "crossref",
      "first-page": "2893",
      "DOI": "10.1021/jp972146z",
      "volume": "102",
      "author": "Meijer E. J.",
      "year": "1998",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp003468xb00007/jp003468xb00007_1",
      "doi-asserted-by": "crossref",
      "first-page": "6345",
      "DOI": "10.1021/ja972935u",
      "volume": "120",
      "author": "Meijer E. J.",
      "year": "1998",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp003468xb00008/jp003468xb00008_1",
      "doi-asserted-by": "crossref",
      "first-page": "10645",
      "DOI": "10.1021/ja00102a034",
      "volume": "116",
      "author": "Deng L.",
      "year": "1994",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp003468xb00009/jp003468xb00009_1",
      "first-page": "426",
      "volume": "99",
      "author": "Botschwina P.",
      "year": "1998",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "jp003468xb00010/jp003468xb00010_1",
      "doi-asserted-by": "crossref",
      "first-page": "2024",
      "DOI": "10.1021/ja00112a016",
      "volume": "117",
      "author": "Glukhovtsev M. N.",
      "year": "1995",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp003468xb00011/jp003468xb00011_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": "jp003468xb00012/jp003468xb00012_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": "jp003468xb00013/jp003468xb00013_1",
      "doi-asserted-by": "crossref",
      "first-page": "5013",
      "DOI": "10.1021/ja961673d",
      "volume": "119",
      "author": "Streitwieser A.",
      "year": "1997",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp003468xb00014/jp003468xb00014_1",
      "doi-asserted-by": "crossref",
      "first-page": "77",
      "DOI": "10.1002/oms.1210080109",
      "volume": "8",
      "author": "Dougherty R. C.",
      "year": "1973",
      "journal-title": "Org. Mass. Spectrosc."
    },
    {
      "key": "jp003468xb00015/jp003468xb00015_1",
      "doi-asserted-by": "crossref",
      "first-page": "7240",
      "DOI": "10.1021/ja00229a064",
      "volume": "110",
      "author": "Barlow S. E.",
      "year": "1988",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp003468xb00016/jp003468xb00016_1",
      "doi-asserted-by": "crossref",
      "first-page": "766",
      "DOI": "10.1021/ja00290a005",
      "volume": "107",
      "author": "Larson J. W.",
      "year": "1985",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp003468xb00017/jp003468xb00017_1",
      "doi-asserted-by": "crossref",
      "first-page": "154",
      "DOI": "10.1021/ja00287a028",
      "volume": "107",
      "author": "Chandrasekhar J.",
      "year": "1985",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp003468xb00018/jp003468xb00018_1",
      "first-page": "87",
      "volume": "16",
      "author": "Albery W. J.",
      "year": "1978",
      "journal-title": "Adv. Phys. Org. Chem."
    },
    {
      "key": "jp003468xb00019/jp003468xb00019_1",
      "doi-asserted-by": "crossref",
      "first-page": "472",
      "DOI": "10.1016/S0009-2614(89)87314-2",
      "volume": "156",
      "author": "Carter E. A.",
      "year": "1989",
      "journal-title": "Chem. Phys. Lett"
    },
    {
      "key": "jp003468xb00020/jp003468xb00020_1",
      "volume-title": "Density-Functional Theory of Atoms and Molecules",
      "author": "Parr R. G.",
      "year": "1989"
    },
    {
      "key": "jp003468xb00021/jp003468xb00021_1",
      "doi-asserted-by": "crossref",
      "first-page": "5048",
      "DOI": "10.1103/PhysRevB.23.5048",
      "volume": "23",
      "author": "Perdew J. P.",
      "year": "1981",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp003468xb00022/jp003468xb00022_1",
      "doi-asserted-by": "crossref",
      "first-page": "566",
      "DOI": "10.1103/PhysRevLett.45.566",
      "volume": "45",
      "author": "Ceperley D. M.",
      "year": "1980",
      "journal-title": "J. Phys. Rev. Lett."
    },
    {
      "key": "jp003468xb00023/jp003468xb00023_1",
      "doi-asserted-by": "crossref",
      "first-page": "2155",
      "DOI": "10.1063/1.462066",
      "volume": "96",
      "author": "Becke A. D.",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00024/jp003468xb00024_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": "jp003468xb00025/jp003468xb00025_1",
      "doi-asserted-by": "crossref",
      "first-page": "98",
      "DOI": "10.1103/PhysRev.159.98",
      "volume": "159",
      "author": "Verlet L.",
      "year": "1967",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "jp003468xb00026/jp003468xb00026_1",
      "doi-asserted-by": "crossref",
      "first-page": "511",
      "DOI": "10.1063/1.447334",
      "volume": "81",
      "author": "Nos\u00e9 S. J.",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00027/jp003468xb00027_1",
      "doi-asserted-by": "crossref",
      "first-page": "17953",
      "DOI": "10.1103/PhysRevB.50.17953",
      "volume": "24",
      "author": "Bl\u00f6chl P. E.",
      "year": "1994",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp003468xb00028/jp003468xb00028_1",
      "doi-asserted-by": "crossref",
      "first-page": "14690",
      "DOI": "10.1103/PhysRevB.57.14690",
      "volume": "57",
      "author": "Petrilli H. M.",
      "year": "1998",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp003468xb00029/jp003468xb00029_1",
      "author": "Bl\u00f6chl P. E.",
      "year": "2000",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp003468xb00030/jp003468xb00030_1",
      "doi-asserted-by": "crossref",
      "first-page": "41",
      "DOI": "10.1016/0301-0104(73)80059-X",
      "volume": "2",
      "author": "Baerends E.",
      "year": "1973",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "jp003468xb00031/jp003468xb00031_1",
      "volume-title": "Understanding Molecular Simulation",
      "author": "Frenkel D.",
      "year": "1996"
    },
    {
      "key": "jp003468xb00032/jp003468xb00032_1",
      "doi-asserted-by": "crossref",
      "first-page": "2959",
      "DOI": "10.1063/1.436049",
      "volume": "68",
      "author": "Chandler D.",
      "year": "1978",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00033/jp003468xb00033_1",
      "volume-title": "Computer Simulations of Biomolecular Systems:\u2009 Theoretical and Experimental Applications",
      "volume": "1",
      "author": "van Gunsteren W.",
      "year": "1989"
    },
    {
      "key": "jp003468xb00034/jp003468xb00034_1",
      "first-page": "327",
      "volume": "23",
      "author": "Ryckaert J. P.",
      "year": "1977",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp003468xb00035/jp003468xb00035_1",
      "doi-asserted-by": "crossref",
      "first-page": "1902",
      "DOI": "10.1063/1.472061",
      "volume": "105",
      "author": "Neria E.",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00036/jp003468xb00036_1",
      "doi-asserted-by": "crossref",
      "first-page": "4434",
      "DOI": "10.1021/ja953510f",
      "volume": "118",
      "author": "Margl P.",
      "year": "1996",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp003468xb00037/jp003468xb00037_1",
      "doi-asserted-by": "crossref",
      "first-page": "4139",
      "DOI": "10.1063/1.477019",
      "volume": "109",
      "author": "den Otter W. K.",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00038/jp003468xb00038_1",
      "doi-asserted-by": "crossref",
      "first-page": "7737",
      "DOI": "10.1063/1.477419",
      "volume": "109",
      "author": "Sprik M.",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00039/jp003468xb00039_1",
      "doi-asserted-by": "crossref",
      "first-page": "7422",
      "DOI": "10.1063/1.470314",
      "volume": "103",
      "author": "Bl\u00f6chl P. E.",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00040/jp003468xb00040_1",
      "volume-title": "Physical Chemistry",
      "author": "Atkins P. W.",
      "year": "1990"
    },
    {
      "key": "jp003468xb00041/jp003468xb00041_1",
      "volume-title": "\u22124.9 \u00b1 0.157",
      "author": "Feyereisen"
    },
    {
      "key": "jp003468xb00042/jp003468xb00042_1",
      "doi-asserted-by": "crossref",
      "first-page": "150",
      "DOI": "10.1007/s002140050248",
      "volume": "97",
      "author": "Halkier A.",
      "year": "1997",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "jp003468xb00043/jp003468xb00043_1",
      "doi-asserted-by": "crossref",
      "first-page": "10089",
      "DOI": "10.1021/j100091a024",
      "volume": "98",
      "author": "Kim K.",
      "year": "1994",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp003468xb00044/jp003468xb00044_1",
      "doi-asserted-by": "crossref",
      "first-page": "427",
      "DOI": "10.1002/(SICI)1097-461X(1997)64:4<427::AID-QUA5>3.0.CO;2-Y",
      "volume": "64",
      "author": "Proynov E. I.",
      "year": "1997",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "jp003468xb00045/jp003468xb00045_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": "jp003468xb00046/jp003468xb00046_1",
      "doi-asserted-by": "crossref",
      "first-page": "8800",
      "DOI": "10.1103/PhysRevB.33.8800",
      "volume": "33",
      "author": "Perdew J. P.",
      "year": "1986",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp003468xb00047/jp003468xb00047_1",
      "doi-asserted-by": "crossref",
      "first-page": "2717",
      "DOI": "10.1021/j100009a030",
      "volume": "99",
      "author": "Combariza J. E.",
      "year": "1995",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp003468xb00048/jp003468xb00048_1",
      "doi-asserted-by": "crossref",
      "first-page": "199",
      "DOI": "10.1039/dc9786600199",
      "volume": "66",
      "author": "Krynicki K.",
      "year": "1978",
      "journal-title": "Faraday Discuss. Chem. Soc."
    },
    {
      "key": "jp003468xb00049/jp003468xb00049_1",
      "doi-asserted-by": "crossref",
      "first-page": "11620",
      "DOI": "10.1021/ja00104a073",
      "volume": "116",
      "author": "Laasonen K.",
      "year": "1994",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp003468xb00050/jp003468xb00050_1",
      "doi-asserted-by": "crossref",
      "first-page": "98",
      "DOI": "10.1021/jp962513r",
      "volume": "101",
      "author": "Laasonen K.",
      "year": "1997",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp003468xb00051/jp003468xb00051_1",
      "doi-asserted-by": "crossref",
      "first-page": "903",
      "DOI": "10.1021/ja00316a012",
      "volume": "106",
      "author": "Chandrasekhar J.",
      "year": "1984",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp003468xb00052/jp003468xb00052_1",
      "doi-asserted-by": "crossref",
      "first-page": "6483",
      "DOI": "10.1021/j100379a060",
      "volume": "94",
      "author": "Sprik M.",
      "year": "1990",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp003468xb00053/jp003468xb00053_1",
      "doi-asserted-by": "crossref",
      "first-page": "5851",
      "DOI": "10.1021/j100307a008",
      "volume": "91",
      "author": "Enderby J. E.",
      "year": "1987",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp003468xb00056/jp003468xb00056_1",
      "doi-asserted-by": "crossref",
      "first-page": "3706",
      "DOI": "10.1021/jp984837g",
      "volume": "103",
      "author": "Geissler P. L.",
      "year": "1999",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "jp003468xb00057/jp003468xb00057_1",
      "doi-asserted-by": "crossref",
      "first-page": "2993",
      "DOI": "10.1021/jp952860l",
      "volume": "100",
      "author": "Feyereisen M. W.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp003468xb00058/jp003468xb00058_1",
      "doi-asserted-by": "crossref",
      "first-page": "4597",
      "DOI": "10.1063/1.474820",
      "volume": "107",
      "author": "Sch\u00fctz M.",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00059/jp003468xb00059_1",
      "doi-asserted-by": "crossref",
      "first-page": "8821",
      "DOI": "10.1063/1.471605",
      "volume": "104",
      "author": "Xantheas S. S.",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00060/jp003468xb00060_1",
      "doi-asserted-by": "crossref",
      "first-page": "3073",
      "DOI": "10.1039/a902109d",
      "volume": "1",
      "author": "Hobza P.",
      "year": "1999",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "jp003468xb00061/jp003468xb00061_1",
      "doi-asserted-by": "crossref",
      "first-page": "1063",
      "DOI": "10.1063/1.473182",
      "volume": "106",
      "author": "Curtiss L. A.",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00062/jp003468xb00062_1",
      "doi-asserted-by": "crossref",
      "first-page": "5622",
      "DOI": "10.1063/1.456415",
      "volume": "90",
      "author": "Pople J. A.",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00063/jp003468xb00063_1",
      "doi-asserted-by": "crossref",
      "first-page": "2537",
      "DOI": "10.1063/1.458892",
      "volume": "93",
      "author": "Curtiss L. A.",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00064/jp003468xb00064_1",
      "volume-title": "The Chemical Society: London",
      "author": "In Tables",
      "year": "1965"
    },
    {
      "key": "jp003468xb00065/jp003468xb00065_1",
      "volume-title": "Structure Data of Free Polyatomic Molecules",
      "volume": "7",
      "author": "Callomon J. H.",
      "year": "1976"
    },
    {
      "key": "jp003468xb00066/jp003468xb00066_1",
      "doi-asserted-by": "crossref",
      "DOI": "10.1007/978-1-4757-0961-2",
      "volume-title": "Molecular Spectra and Molecular Structure IV:\u2009 Constants of Diatomic Molecules",
      "author": "Huber K. P.",
      "year": "1979"
    },
    {
      "key": "jp003468xb00067/jp003468xb00067_1",
      "doi-asserted-by": "crossref",
      "first-page": "619",
      "DOI": "10.1063/1.555605",
      "volume": "8",
      "author": "Harmony M. D.",
      "year": "1979",
      "journal-title": "J. Phys. Chem. Ref. Data"
    },
    {
      "key": "jp003468xb00068/jp003468xb00068_1",
      "doi-asserted-by": "crossref",
      "first-page": "3939",
      "DOI": "10.1039/a904357h",
      "volume": "1",
      "author": "Tuma C.",
      "year": "1999",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "jp003468xb00069/jp003468xb00069_1",
      "doi-asserted-by": "crossref",
      "first-page": "667",
      "DOI": "10.1080/002689797169943",
      "volume": "92",
      "author": "Mok D. K. W.",
      "year": "1997",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "jp003468xb00070/jp003468xb00070_1",
      "doi-asserted-by": "crossref",
      "first-page": "559",
      "DOI": "10.1080/00268979909482993",
      "volume": "96",
      "author": "Klopper W.",
      "year": "1999",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "jp003468xb00071/jp003468xb00071_1",
      "doi-asserted-by": "crossref",
      "first-page": "8774",
      "DOI": "10.1063/1.465599",
      "volume": "99",
      "author": "Xantheas S. S.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00072/jp003468xb00072_1",
      "doi-asserted-by": "crossref",
      "first-page": "391",
      "DOI": "10.1016/0022-2852(80)90031-4",
      "volume": "84",
      "author": "Bentwood R. M.",
      "year": "1980",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "jp003468xb00073/jp003468xb00073_1",
      "doi-asserted-by": "crossref",
      "first-page": "5062",
      "DOI": "10.1063/1.439795",
      "volume": "72",
      "author": "Odutola J. A.",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00074/jp003468xb00074_1",
      "doi-asserted-by": "crossref",
      "first-page": "2703",
      "DOI": "10.1063/1.438628",
      "volume": "71",
      "author": "Curtiss L. A.",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00075/jp003468xb00075_1",
      "doi-asserted-by": "crossref",
      "first-page": "9",
      "DOI": "10.1016/0301-0104(82)85006-4",
      "volume": "64",
      "author": "Reimers J. J.",
      "year": "1982",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "jp003468xb00076/jp003468xb00076_1",
      "doi-asserted-by": "crossref",
      "first-page": "5019",
      "DOI": "10.1063/1.463856",
      "volume": "97",
      "author": "van Duijneveldt",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00077/jp003468xb00077_1",
      "doi-asserted-by": "crossref",
      "first-page": "12819",
      "DOI": "10.1021/ja00156a020",
      "volume": "117",
      "author": "Dunbar R. C.",
      "year": "1995",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp003468xb00078/jp003468xb00078_1",
      "doi-asserted-by": "crossref",
      "first-page": "9703",
      "DOI": "10.1021/jp960779s",
      "volume": "100",
      "author": "Xantheas S. S.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp003468xb00079/jp003468xb00079_1",
      "doi-asserted-by": "crossref",
      "first-page": "3943",
      "DOI": "10.1021/j100324a051",
      "volume": "92",
      "author": "Hiraoka K.",
      "year": "1988",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp003468xb00080/jp003468xb00080_1",
      "doi-asserted-by": "crossref",
      "first-page": "5552",
      "DOI": "10.1021/j100271a049",
      "volume": "89",
      "author": "Sieck L. W.",
      "year": "1985",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp003468xb00081/jp003468xb00081_1",
      "doi-asserted-by": "crossref",
      "first-page": "261",
      "DOI": "10.1016/0009-2614(86)80557-7",
      "volume": "131",
      "author": "Yamabe S.",
      "year": "1986",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "jp003468xb00082/jp003468xb00082_1",
      "volume-title": "Chemical Rubber: Boca Raton",
      "author": "In CRC",
      "year": "1994"
    },
    {
      "key": "jp003468xb00083/jp003468xb00083_1",
      "doi-asserted-by": "crossref",
      "first-page": "926",
      "DOI": "10.1063/1.445869",
      "volume": "79",
      "author": "Jorgensen W. L.",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00084/jp003468xb00084_1",
      "doi-asserted-by": "crossref",
      "first-page": "10220",
      "DOI": "10.1063/1.476482",
      "volume": "108",
      "author": "van der Stoel D.",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00085/jp003468xb00085_1",
      "doi-asserted-by": "crossref",
      "first-page": "157",
      "DOI": "10.1016/0301-0104(89)80166-1",
      "volume": "131",
      "author": "Watanabe K.",
      "year": "1989",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "jp003468xb00086/jp003468xb00086_1",
      "doi-asserted-by": "crossref",
      "first-page": "2723",
      "DOI": "10.1021/jp952324t",
      "volume": "100",
      "author": "Liu Y.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp003468xb00087/jp003468xb00087_1",
      "doi-asserted-by": "crossref",
      "first-page": "2701",
      "DOI": "10.1063/1.479546",
      "volume": "111",
      "author": "Chandra A.",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00088/jp003468xb00088_1",
      "doi-asserted-by": "crossref",
      "first-page": "6210",
      "DOI": "10.1063/1.468403",
      "volume": "101",
      "author": "Tromp R. H.",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00089/jp003468xb00089_1",
      "doi-asserted-by": "crossref",
      "first-page": "97",
      "DOI": "10.1039/DF9674300097",
      "volume": "43",
      "author": "Narten A. H.",
      "year": "1967",
      "journal-title": "Discuss. Faraday Soc."
    },
    {
      "key": "jp003468xb00090/jp003468xb00090_1",
      "doi-asserted-by": "crossref",
      "first-page": "2263",
      "DOI": "10.1063/1.1676403",
      "volume": "55",
      "author": "Narten A. H.",
      "year": "1971",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp003468xb00091/jp003468xb00091_1",
      "doi-asserted-by": "crossref",
      "unstructured": "Newsome, J. R.; Neilson, G. W.; Enderby, J. E.J. Phys. C:\u2009 Solid StatePhys.1980,923, 13.",
      "DOI": "10.1088/0022-3719/13/32/001"
    },
    {
      "key": "jp003468xb00092/jp003468xb00092_1",
      "doi-asserted-by": "crossref",
      "first-page": "38",
      "DOI": "10.1088/0034-4885/44/6/001",
      "volume": "44",
      "author": "Enderby J. E.",
      "year": "1981",
      "journal-title": "Rep. Prog. Phys."
    }
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