DOI: 10.1021/ct300132e. Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices

Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices

10.1021/ct300132e

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Copeland, K. L., & Tschumper, G. S. (2012). Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices. Journal of Chemical Theory and Computation, 8(5), 1646â1656.

Authors 2

Kari L. Copeland (first)
Gregory S. Tschumper (additional)

References 105 Referenced 48

{'key': 'ref1/cit1', 'volume-title': 'Protein Structure', 'author': 'Scheraga H. A.', 'year': '1961'} / Protein Structure by Scheraga H. A. (1961)
{'key': 'ref2/cit2', 'volume-title': 'Molecular Interactions from van der Waals to Strongly Bound Complexes', 'author': 'Scheiner S.', 'year': '1997', 'edition': '3'} / Molecular Interactions from van der Waals to Strongly Bound Complexes by Scheiner S. (1997)
10.1074/jbc.273.25.15458 / J. Biol. Chem. by McGaughey G. B. (1998)
10.1002/chem.200501239 / Chem. Eur. J. by Šponer J. (2006)
10.1039/tf9373300200 / Trans. Faraday Soc. by Glasstone S. (1937)
10.1021/ja00895a002 / J. Am. Chem. Soc. by Allerhand A. (1963)
{'key': 'ref7/cit7', 'volume-title': 'The Weak Hydrogen Bond in Structural Chemistry and Biology', 'author': 'Desiraju G. R.', 'year': '1999'} / The Weak Hydrogen Bond in Structural Chemistry and Biology by Desiraju G. R. (1999)
10.1021/cr990050q / Chem. Rev. by Hobza P. (2000)
10.1039/b313104a / CrystEngComm by Nishio M. (2004)
10.1039/b504372g / Chem. Commun. by Desiraju G. R. (2005)
Scheiner, S.InTheory and Applications of Computational Chemistry; The First Forty Years;Dykstra, C.; Frenking, G.; Kim, K.; Scuseria, G., Eds.Elsevier:Amsterdam, 2005; pp831–857.
10.1021/ja01302a059 / J. Am. Chem. Soc. by Wulf O. R. (1936)
10.1016/0022-2836(88)90471-8 / J. Mol. Biol. by Levitt M. (1988)
10.1126/science.257.5072.942 / Science by Suzuki S. (1992)
10.1063/1.448167 / J. Chem. Phys. by Peterson K. I. (1984)
10.1063/1.451279 / J. Chem. Phys. by Peterson K. I. (1986)
10.1016/0301-0104(95)00210-3 / Chem. Phys. by Rovira M. C. (1995)
10.1021/ja993972j / J. Am. Chem. Soc. by Tsuzuki S. (2000)
10.1063/1.481268 / J. Chem. Phys. by Tzeli D. (2000)
10.1021/jp0131267 / J. Phys. Chem. A by Scheiner S. (2001)
10.1021/jp060823w / J. Phys. Chem. A by Jing Y. (2006)
10.1039/b812925h / Chem. Commun. by Ostojić B. D. (2008)
10.1002/qua.21531 / Int. J. Quantum Chem. by Li Q. (2008)
10.1039/b718656h / Phys. Chem. Chem. Phys. by Tsuzuki S. (2008)
10.1021/jp808845b / J. Phys. Chem. A by Slipchenko L. V. (2009)
10.1021/jp904962b / J. Phys. Chem. A by Martins J. B. L. (2009)
10.1016/j.chemphys.2009.10.018 / Chem. Phys. by Domagala M. (2010)
10.1021/jp806162t / J. Phys. Chem. A by Mackie I. D. (2008)
10.1063/1.459362 / J. Chem. Phys. by Woon D. E. (1990)
10.1063/1.461686 / J. Chem. Phys. by Novoa J. J. (1991)
10.1063/1.465050 / J. Chem. Phys. by Szczesniak M. M. (1993)
10.1063/1.468280 / J. Chem. Phys. by Suenram R. D. (1994)
10.1063/1.466569 / J. Chem. Phys. by Dore L. (1994)
10.1021/jp010880j / J. Phys. Chem. A by Kryachko E. S. (2001)
10.1063/1.2033667 / J. Chem. Phys. by Akin-Ojo O. (2005)
10.1021/jp0615656 / J. Phys. Chem. A by Udagawa T. (2006)
10.1016/j.cplett.2008.11.009 / Chem. Phys. Lett. by Raghavendra B. (2008)
10.1021/jp001672e / J. Phys. Chem. A by Hartmann M. (2001)
10.1016/0009-2614(83)80699-X / Chem. Phys. Lett. by Engdahl A. (1983)
10.1063/1.445133 / J. Chem. Phys. by Frisch M. J. (1983)
10.1063/1.462435 / J. Chem. Phys. by Block P. A. (1992)
10.1016/S0009-2614(01)00444-4 / Chem. Phys. Lett. by Tzeli D. (2001)
10.1021/jp021191q / J. Phys. Chem. A by Tzeli D. (2002)
10.1016/0009-2614(95)00667-S / Chem. Phys. Lett. by Chandra A. (1995)
10.1021/j100259a031 / J. Phys. Chem. by Engdahl A. (1985)
10.1063/1.451181 / J. Chem. Phys. by Wanna J. (1986)
10.1021/j100293a010 / J. Phys. Chem. by Engdahl A. (1987)
10.1063/1.461940 / J. Chem. Phys. by Gotch A. J. (1992)
10.1063/1.466038 / J. Chem. Phys. by Gutowsky H. S. (1993)
10.1126/science.265.5168.75 / Science by Pribble R. N. (1994)
10.1063/1.470139 / J. Chem. Phys. by Pribble R. N. (1995)
10.1016/0009-2614(94)01363-Z / Chem. Phys. Lett. by Cheng B.-M. (1995)
10.1021/jp9535710 / J. Phys. Chem. by Fredericks S. Y. (1996)
10.1016/S0009-2614(96)01473-X / Chem. Phys. Lett. by Kim K. S. (1997)
10.1021/jp0534434 / J. Phys. Chem. B by Zhao Y. (2005)
10.1002/jcc.20880 / J. Comput. Chem. by Min S. K. (2008)
10.1021/jp801693p / J. Phys. Chem. A by Li S. (2008)
10.1021/jp906770x / J. Phys. Chem. A by Prakash M. (2009)
10.1063/1.3111035 / J. Chem. Phys. by Ma J. (2009)
10.1080/00268970902926212 / Mol. Phys. by Kim S.-J. (2009)
10.1021/ct900036y / J. Chem. Theory Comput. by Ran J. (2009)
10.1021/jz201373e / J. Phys. Chem. Lett. by Gierszal K. P. (2011)
10.1021/ja991795g / J. Am. Chem. Soc. by Gu Y. (1999)
10.1021/ja034656e / J. Am. Chem. Soc. by Alabugin I. V. (2003)
10.1021/jp806162t / J. Phys. Chem. A by Mackie I. D. (2008)
{'key': 'ref66/cit66', 'first-page': '727', 'volume': '6', 'author': 'Vázquez-Mayagoitia A.', 'year': '2010', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Vázquez-Mayagoitia A. (2010)
10.1021/ct100469b / J. Chem. Theory Comput. by Thanthiriwatte K. S. (2011)
10.1063/1.3545971 / J. Chem. Phys. by Burns L. (2011)
10.1063/1.464913 / J. Chem. Phys. by Becke A. D. (1993)
10.1103/PhysRevB.37.785 / Phys. Rev. B. by Lee C. (1988)
10.1002/jcc.20495 / J. Comput. Chem. by Grimme S. (2006)
10.1039/b810189b / Phys. Chem. Chem. Phys. by Chai J. (2008)
10.1007/s00214-007-0310-x / Theor. Chim. Acta by Zhao Y. (2008)
10.1007/BF00527669 / Theor. Chim. Acta by Kutzelnigg W. (1985)
10.1016/0009-2614(87)80005-2 / Chem. Phys. Lett. by Klopper W. (1987)
10.1063/1.459921 / J. Chem. Phys. by Kutzelnigg W. (1991)
10.1080/01442350600799921 / Int. Rev. Phys. Chem. by Klopper W. (2006)
10.1007/3-540-48972-X_2 / Top. Curr. Chem. by Klopper W. (1999)
10.1063/1.469351 / J. Chem. Phys. by Klopper W. (1995)
10.1016/j.cplett.2004.07.061 / Chem. Phys. Lett. by Valeev E. F. (2004)
10.1063/1.1566744 / J. Chem. Phys. by Valeev E. F. (2003)
10.1039/B600027D / Phys. Chem. Chem. Phys. by Jurečka P. (2006)
10.1021/jp0610416 / J. Phys. Chem. A by Sinnokrot M. (2006)
10.2174/138527206776818937 / Curr. Org. Chem. by Tsuzuki S. (2006)
10.1135/cccc20060443 / Collect. Czech. Chem. Commun. by Hobza P. (2006)
Tschumper, G. S.InReviews in Computational Chemistry;Lipkowitz, K. B.; Cundari, T. R., Eds.Wiley-VCH, Inc.:Hoboken, NJ, 2009; Vol.26, Chapter 2, pp39–90.
Knizia, G.; Adler, T. B.; Werner, H.J. Chem. Phys. 2009, 054104, 130. (10.1063/1.3054300)
10.1063/1.2817618 / J. Chem. Phys. by Adler T. B. (2007)
10.1063/1.2831537 / J. Chem. Phys. by Peterson K. A. (2008)
Werner, H.J.MOLPRO, version 2009.1, a package of ab initio programs. 2009. Seehttp://www.molpro.net(accessed April 3, 2012).
Frisch, M. J.Gaussian 03, Revision E.01.Gaussian, Inc.:Wallingford, CT, 2004.
Frisch, M. J.Gaussian 09, Revision A.1.Gaussian, Inc.:Wallingford CT, 2009.
Janssen, C. L.; Nielsen, I. B.; Leininger, M. L.; Valeev, E. F.; Seidl, E. T.The Massively Parallel Quantum Chemistry Program (MPQC) Version 2.3.1.Sandia National Laboratories:Livermore, CA, USA, 2004., http://www.mpqc.org(accessed April 3, 2012).
10.1063/1.1759319 / J. Chem. Phys. by Valeev E. F. (2004)
Werner, H.J.MOLPRO, version 2006.1, a package of ab initio programs. 2006.http://www.molpro.net(accessed April 3, 2012).
10.1063/1.1667911 / J. Chem. Phys. by Kestner N. R. (1968)
10.1063/1.1680654 / J. Chem. Phys. by Liu B. (1973)
10.1016/0009-2614(69)80118-1 / Chem. Phys. Lett. by Jansen H. B. (1969)
10.1080/00268977000101561 / Mol. Phys. by Boys S. F. (1970)
Kestner, N. R.; Combariza, J. E.InReviews in Computational Chemistry;Lipkowitz, K. B.; Boyd, D. B., Eds.Wiley-VCH Publishers:New York, 1999; Vol.13; Chapter 2, pp99–132.
Sherrill, C. D.InReviews in Computational Chemistry;Lipkowitz, K. B.; Cundari, T. R., Eds.Wiley-VCH, Inc.:Hoboken, NJ, 2009; Vol.26; Chapter 1, pp1–38.
10.1063/1.3159672 / J. Chem. Phys. by Lane J. R. (2009)
10.1063/1.1408302 / J. Chem. Phys. by Tschumper G. S. (2002)
Ponder, J. W.TINKER - Software tools for molecular design, Version 5.1.09.Washington University School of Medicine:Saint Louis, MO, 2009.
10.1021/jp0613889 / J. Phys. Chem. A by Anderson J. A. (2006)

Dates

Type	When
Created	13 years, 5 months ago (March 23, 2012, 7:42 a.m.)
Deposited	2 years, 4 months ago (April 23, 2023, 10:25 a.m.)
Indexed	11 months, 4 weeks ago (Sept. 3, 2024, 6:40 p.m.)
Issued	13 years, 4 months ago (April 10, 2012)
Published	13 years, 4 months ago (April 10, 2012)
Published Online	13 years, 4 months ago (April 10, 2012)
Published Print	13 years, 3 months ago (May 8, 2012)

Funders 0

None

BibTeX

@article{Copeland_2012, title={Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices}, volume={8}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct300132e}, DOI={10.1021/ct300132e}, number={5}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Copeland, Kari L. and Tschumper, Gregory S.}, year={2012}, month=apr, pages={1646–1656} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        9,
        3
      ]
    ],
    "date-time": "2024-09-03T22:40:42Z",
    "timestamp": 1725403242774
  },
  "reference-count": 105,
  "publisher": "American Chemical Society (ACS)",
  "issue": "5",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2012,
        5,
        8
      ]
    ]
  },
  "DOI": "10.1021/ct300132e",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2012,
        3,
        23
      ]
    ],
    "date-time": "2012-03-23T11:42:19Z",
    "timestamp": 1332502939000
  },
  "page": "1646-1656",
  "source": "Crossref",
  "is-referenced-by-count": 48,
  "title": "Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices",
  "prefix": "10.1021",
  "volume": "8",
  "author": [
    {
      "given": "Kari L.",
      "family": "Copeland",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department\rof Chemistry and Biochemistry, University of Mississippi, University, Mississippi 38677-1848 United\rStates"
        }
      ]
    },
    {
      "given": "Gregory S.",
      "family": "Tschumper",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department\rof Chemistry and Biochemistry, University of Mississippi, University, Mississippi 38677-1848 United\rStates"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2012,
        4,
        10
      ]
    ]
  },
  "reference": [
    {
      "key": "ref1/cit1",
      "volume-title": "Protein Structure",
      "author": "Scheraga H. A.",
      "year": "1961"
    },
    {
      "key": "ref2/cit2",
      "volume-title": "Molecular Interactions from van der Waals to Strongly Bound Complexes",
      "author": "Scheiner S.",
      "year": "1997",
      "edition": "3"
    },
    {
      "key": "ref3/cit3",
      "doi-asserted-by": "crossref",
      "first-page": "15458",
      "DOI": "10.1074/jbc.273.25.15458",
      "volume": "273",
      "author": "McGaughey G. B.",
      "year": "1998",
      "journal-title": "J. Biol. Chem."
    },
    {
      "key": "ref4/cit4",
      "doi-asserted-by": "crossref",
      "first-page": "2854",
      "DOI": "10.1002/chem.200501239",
      "volume": "12",
      "author": "\u0160poner J.",
      "year": "2006",
      "journal-title": "Chem. Eur. J."
    },
    {
      "key": "ref5/cit5",
      "doi-asserted-by": "crossref",
      "first-page": "200",
      "DOI": "10.1039/tf9373300200",
      "volume": "33",
      "author": "Glasstone S.",
      "year": "1937",
      "journal-title": "Trans. Faraday Soc."
    },
    {
      "key": "ref6/cit6",
      "doi-asserted-by": "crossref",
      "first-page": "1715",
      "DOI": "10.1021/ja00895a002",
      "volume": "85",
      "author": "Allerhand A.",
      "year": "1963",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref7/cit7",
      "volume-title": "The Weak Hydrogen Bond in Structural Chemistry and Biology",
      "author": "Desiraju G. R.",
      "year": "1999"
    },
    {
      "key": "ref8/cit8",
      "doi-asserted-by": "crossref",
      "first-page": "4253",
      "DOI": "10.1021/cr990050q",
      "volume": "100",
      "author": "Hobza P.",
      "year": "2000",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ref9/cit9",
      "doi-asserted-by": "crossref",
      "first-page": "130",
      "DOI": "10.1039/b313104a",
      "volume": "6",
      "author": "Nishio M.",
      "year": "2004",
      "journal-title": "CrystEngComm"
    },
    {
      "key": "ref10/cit10",
      "doi-asserted-by": "crossref",
      "first-page": "2995",
      "DOI": "10.1039/b504372g",
      "author": "Desiraju G. R.",
      "year": "2005",
      "journal-title": "Chem. Commun."
    },
    {
      "key": "ref11/cit11",
      "unstructured": "Scheiner, S.InTheory and Applications of Computational Chemistry; The First Forty Years;Dykstra, C.; Frenking, G.; Kim, K.; Scuseria, G., Eds.Elsevier:Amsterdam, 2005; pp831\u2013857."
    },
    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "first-page": "2287",
      "DOI": "10.1021/ja01302a059",
      "volume": "58",
      "author": "Wulf O. R.",
      "year": "1936",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref13/cit13",
      "doi-asserted-by": "crossref",
      "first-page": "751",
      "DOI": "10.1016/0022-2836(88)90471-8",
      "volume": "201",
      "author": "Levitt M.",
      "year": "1988",
      "journal-title": "J. Mol. Biol."
    },
    {
      "key": "ref14/cit14",
      "doi-asserted-by": "crossref",
      "first-page": "942",
      "DOI": "10.1126/science.257.5072.942",
      "volume": "257",
      "author": "Suzuki S.",
      "year": "1992",
      "journal-title": "Science"
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "crossref",
      "first-page": "3842",
      "DOI": "10.1063/1.448167",
      "volume": "81",
      "author": "Peterson K. I.",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref16/cit16",
      "doi-asserted-by": "crossref",
      "first-page": "725",
      "DOI": "10.1063/1.451279",
      "volume": "85",
      "author": "Peterson K. I.",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref17/cit17",
      "doi-asserted-by": "crossref",
      "first-page": "319",
      "DOI": "10.1016/0301-0104(95)00210-3",
      "volume": "200",
      "author": "Rovira M. C.",
      "year": "1995",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "ref18/cit18",
      "doi-asserted-by": "crossref",
      "first-page": "3746",
      "DOI": "10.1021/ja993972j",
      "volume": "122",
      "author": "Tsuzuki S.",
      "year": "2000",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref19/cit19",
      "doi-asserted-by": "crossref",
      "first-page": "6178",
      "DOI": "10.1063/1.481268",
      "volume": "112",
      "author": "Tzeli D.",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref20/cit20",
      "doi-asserted-by": "crossref",
      "first-page": "10607",
      "DOI": "10.1021/jp0131267",
      "volume": "105",
      "author": "Scheiner S.",
      "year": "2001",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref21/cit21",
      "doi-asserted-by": "crossref",
      "first-page": "7470",
      "DOI": "10.1021/jp060823w",
      "volume": "110",
      "author": "Jing Y.",
      "year": "2006",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref22/cit22",
      "doi-asserted-by": "crossref",
      "first-page": "6546",
      "DOI": "10.1039/b812925h",
      "author": "Ostoji\u0107 B. D.",
      "year": "2008",
      "journal-title": "Chem. Commun."
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "crossref",
      "first-page": "558",
      "DOI": "10.1002/qua.21531",
      "volume": "108",
      "author": "Li Q.",
      "year": "2008",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "ref24/cit24",
      "doi-asserted-by": "crossref",
      "first-page": "2584",
      "DOI": "10.1039/b718656h",
      "volume": "10",
      "author": "Tsuzuki S.",
      "year": "2008",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref25/cit25",
      "doi-asserted-by": "crossref",
      "first-page": "2092",
      "DOI": "10.1021/jp808845b",
      "volume": "113",
      "author": "Slipchenko L. V.",
      "year": "2009",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref26/cit26",
      "doi-asserted-by": "crossref",
      "first-page": "14818",
      "DOI": "10.1021/jp904962b",
      "volume": "113",
      "author": "Martins J. B. L.",
      "year": "2009",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref27/cit27",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1016/j.chemphys.2009.10.018",
      "volume": "367",
      "author": "Domagala M.",
      "year": "2010",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "ref28/cit28",
      "doi-asserted-by": "crossref",
      "first-page": "10968",
      "DOI": "10.1021/jp806162t",
      "volume": "112",
      "author": "Mackie I. D.",
      "year": "2008",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref29/cit29",
      "doi-asserted-by": "crossref",
      "first-page": "7808",
      "DOI": "10.1063/1.459362",
      "volume": "93",
      "author": "Woon D. E.",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref30/cit30",
      "doi-asserted-by": "crossref",
      "first-page": "5179",
      "DOI": "10.1063/1.461686",
      "volume": "95",
      "author": "Novoa J. J.",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref31/cit31",
      "doi-asserted-by": "crossref",
      "first-page": "3078",
      "DOI": "10.1063/1.465050",
      "volume": "98",
      "author": "Szczesniak M. M.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref32/cit32",
      "doi-asserted-by": "crossref",
      "first-page": "7230",
      "DOI": "10.1063/1.468280",
      "volume": "101",
      "author": "Suenram R. D.",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref33/cit33",
      "doi-asserted-by": "crossref",
      "first-page": "863",
      "DOI": "10.1063/1.466569",
      "volume": "100",
      "author": "Dore L.",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref34/cit34",
      "doi-asserted-by": "crossref",
      "first-page": "7118",
      "DOI": "10.1021/jp010880j",
      "volume": "105",
      "author": "Kryachko E. S.",
      "year": "2001",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref35/cit35",
      "doi-asserted-by": "crossref",
      "first-page": "134311",
      "DOI": "10.1063/1.2033667",
      "volume": "123",
      "author": "Akin-Ojo O.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref36/cit36",
      "doi-asserted-by": "crossref",
      "first-page": "7279",
      "DOI": "10.1021/jp0615656",
      "volume": "110",
      "author": "Udagawa T.",
      "year": "2006",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref37/cit37",
      "doi-asserted-by": "crossref",
      "first-page": "37",
      "DOI": "10.1016/j.cplett.2008.11.009",
      "volume": "467",
      "author": "Raghavendra B.",
      "year": "2008",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref38/cit38",
      "doi-asserted-by": "crossref",
      "first-page": "4470",
      "DOI": "10.1021/jp001672e",
      "volume": "105",
      "author": "Hartmann M.",
      "year": "2001",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref39/cit39",
      "doi-asserted-by": "crossref",
      "first-page": "129",
      "DOI": "10.1016/0009-2614(83)80699-X",
      "volume": "100",
      "author": "Engdahl A.",
      "year": "1983",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref40/cit40",
      "doi-asserted-by": "crossref",
      "first-page": "4063",
      "DOI": "10.1063/1.445133",
      "volume": "78",
      "author": "Frisch M. J.",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref41/cit41",
      "doi-asserted-by": "crossref",
      "first-page": "7321",
      "DOI": "10.1063/1.462435",
      "volume": "96",
      "author": "Block P. A.",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref42/cit42",
      "doi-asserted-by": "crossref",
      "first-page": "538",
      "DOI": "10.1016/S0009-2614(01)00444-4",
      "volume": "340",
      "author": "Tzeli D.",
      "year": "2001",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref43/cit43",
      "doi-asserted-by": "crossref",
      "first-page": "11327",
      "DOI": "10.1021/jp021191q",
      "volume": "106",
      "author": "Tzeli D.",
      "year": "2002",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref44/cit44",
      "doi-asserted-by": "crossref",
      "first-page": "399",
      "DOI": "10.1016/0009-2614(95)00667-S",
      "volume": "241",
      "author": "Chandra A.",
      "year": "1995",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref45/cit45",
      "doi-asserted-by": "crossref",
      "first-page": "2860",
      "DOI": "10.1021/j100259a031",
      "volume": "89",
      "author": "Engdahl A.",
      "year": "1985",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ref46/cit46",
      "doi-asserted-by": "crossref",
      "first-page": "1795",
      "DOI": "10.1063/1.451181",
      "volume": "85",
      "author": "Wanna J.",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref47/cit47",
      "doi-asserted-by": "crossref",
      "first-page": "2253",
      "DOI": "10.1021/j100293a010",
      "volume": "91",
      "author": "Engdahl A.",
      "year": "1987",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ref48/cit48",
      "doi-asserted-by": "crossref",
      "first-page": "3388",
      "DOI": "10.1063/1.461940",
      "volume": "96",
      "author": "Gotch A. J.",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref49/cit49",
      "doi-asserted-by": "crossref",
      "first-page": "4883",
      "DOI": "10.1063/1.466038",
      "volume": "99",
      "author": "Gutowsky H. S.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref50/cit50",
      "doi-asserted-by": "crossref",
      "first-page": "75",
      "DOI": "10.1126/science.265.5168.75",
      "volume": "265",
      "author": "Pribble R. N.",
      "year": "1994",
      "journal-title": "Science"
    },
    {
      "key": "ref51/cit51",
      "doi-asserted-by": "crossref",
      "first-page": "531",
      "DOI": "10.1063/1.470139",
      "volume": "103",
      "author": "Pribble R. N.",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref52/cit52",
      "doi-asserted-by": "crossref",
      "first-page": "364",
      "DOI": "10.1016/0009-2614(94)01363-Z",
      "volume": "232",
      "author": "Cheng B.-M.",
      "year": "1995",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref53/cit53",
      "doi-asserted-by": "crossref",
      "first-page": "7810",
      "DOI": "10.1021/jp9535710",
      "volume": "100",
      "author": "Fredericks S. Y.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ref54/cit54",
      "doi-asserted-by": "crossref",
      "first-page": "497",
      "DOI": "10.1016/S0009-2614(96)01473-X",
      "volume": "265",
      "author": "Kim K. S.",
      "year": "1997",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref55/cit55",
      "doi-asserted-by": "crossref",
      "first-page": "19046",
      "DOI": "10.1021/jp0534434",
      "volume": "109",
      "author": "Zhao Y.",
      "year": "2005",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref56/cit56",
      "doi-asserted-by": "crossref",
      "first-page": "1208",
      "DOI": "10.1002/jcc.20880",
      "volume": "29",
      "author": "Min S. K.",
      "year": "2008",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref57/cit57",
      "doi-asserted-by": "crossref",
      "first-page": "9031",
      "DOI": "10.1021/jp801693p",
      "volume": "112",
      "author": "Li S.",
      "year": "2008",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref58/cit58",
      "doi-asserted-by": "crossref",
      "first-page": "13845",
      "DOI": "10.1021/jp906770x",
      "volume": "113",
      "author": "Prakash M.",
      "year": "2009",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref59/cit59",
      "doi-asserted-by": "crossref",
      "first-page": "154303",
      "DOI": "10.1063/1.3111035",
      "volume": "130",
      "author": "Ma J.",
      "year": "2009",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref60/cit60",
      "doi-asserted-by": "crossref",
      "first-page": "1261",
      "DOI": "10.1080/00268970902926212",
      "volume": "107",
      "author": "Kim S.-J.",
      "year": "2009",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ref61/cit61",
      "doi-asserted-by": "crossref",
      "first-page": "1180",
      "DOI": "10.1021/ct900036y",
      "volume": "5",
      "author": "Ran J.",
      "year": "2009",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref62/cit62",
      "doi-asserted-by": "crossref",
      "first-page": "2930",
      "DOI": "10.1021/jz201373e",
      "volume": "2",
      "author": "Gierszal K. P.",
      "year": "2011",
      "journal-title": "J. Phys. Chem. Lett."
    },
    {
      "key": "ref63/cit63",
      "doi-asserted-by": "crossref",
      "first-page": "9411",
      "DOI": "10.1021/ja991795g",
      "volume": "121",
      "author": "Gu Y.",
      "year": "1999",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref64/cit64",
      "doi-asserted-by": "crossref",
      "first-page": "5973",
      "DOI": "10.1021/ja034656e",
      "volume": "125",
      "author": "Alabugin I. V.",
      "year": "2003",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref65/cit65",
      "doi-asserted-by": "crossref",
      "first-page": "10968",
      "DOI": "10.1021/jp806162t",
      "volume": "112",
      "author": "Mackie I. D.",
      "year": "2008",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref66/cit66",
      "first-page": "727",
      "volume": "6",
      "author": "V\u00e1zquez-Mayagoitia A.",
      "year": "2010",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref67/cit67",
      "doi-asserted-by": "crossref",
      "first-page": "88",
      "DOI": "10.1021/ct100469b",
      "volume": "7",
      "author": "Thanthiriwatte K. S.",
      "year": "2011",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref68/cit68",
      "doi-asserted-by": "crossref",
      "first-page": "084107",
      "DOI": "10.1063/1.3545971",
      "volume": "134",
      "author": "Burns L.",
      "year": "2011",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref69/cit69",
      "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": "ref70/cit70",
      "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": "ref71/cit71",
      "doi-asserted-by": "crossref",
      "first-page": "1787",
      "DOI": "10.1002/jcc.20495",
      "volume": "27",
      "author": "Grimme S.",
      "year": "2006",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref72/cit72",
      "doi-asserted-by": "crossref",
      "first-page": "6615",
      "DOI": "10.1039/b810189b",
      "volume": "10",
      "author": "Chai J.",
      "year": "2008",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref73/cit73",
      "doi-asserted-by": "crossref",
      "first-page": "215",
      "DOI": "10.1007/s00214-007-0310-x",
      "volume": "120",
      "author": "Zhao Y.",
      "year": "2008",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "ref74/cit74",
      "doi-asserted-by": "crossref",
      "first-page": "445",
      "DOI": "10.1007/BF00527669",
      "volume": "68",
      "author": "Kutzelnigg W.",
      "year": "1985",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "ref75/cit75",
      "doi-asserted-by": "crossref",
      "first-page": "17",
      "DOI": "10.1016/0009-2614(87)80005-2",
      "volume": "134",
      "author": "Klopper W.",
      "year": "1987",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref76/cit76",
      "doi-asserted-by": "crossref",
      "first-page": "1985",
      "DOI": "10.1063/1.459921",
      "volume": "94",
      "author": "Kutzelnigg W.",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref77/cit77",
      "doi-asserted-by": "crossref",
      "first-page": "427",
      "DOI": "10.1080/01442350600799921",
      "volume": "25",
      "author": "Klopper W.",
      "year": "2006",
      "journal-title": "Int. Rev. Phys. Chem."
    },
    {
      "key": "ref78/cit78",
      "doi-asserted-by": "crossref",
      "first-page": "21",
      "DOI": "10.1007/3-540-48972-X_2",
      "volume": "203",
      "author": "Klopper W.",
      "year": "1999",
      "journal-title": "Top. Curr. Chem."
    },
    {
      "key": "ref79/cit79",
      "doi-asserted-by": "crossref",
      "first-page": "6168",
      "DOI": "10.1063/1.469351",
      "volume": "102",
      "author": "Klopper W.",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref80/cit80",
      "doi-asserted-by": "crossref",
      "first-page": "190",
      "DOI": "10.1016/j.cplett.2004.07.061",
      "volume": "395",
      "author": "Valeev E. F.",
      "year": "2004",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref81/cit81",
      "doi-asserted-by": "crossref",
      "first-page": "8594",
      "DOI": "10.1063/1.1566744",
      "volume": "118",
      "author": "Valeev E. F.",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref82/cit82",
      "doi-asserted-by": "crossref",
      "first-page": "1985",
      "DOI": "10.1039/B600027D",
      "volume": "8",
      "author": "Jure\u010dka P.",
      "year": "2006",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref83/cit83",
      "doi-asserted-by": "crossref",
      "first-page": "10656",
      "DOI": "10.1021/jp0610416",
      "volume": "110",
      "author": "Sinnokrot M.",
      "year": "2006",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref84/cit84",
      "doi-asserted-by": "crossref",
      "first-page": "745",
      "DOI": "10.2174/138527206776818937",
      "volume": "10",
      "author": "Tsuzuki S.",
      "year": "2006",
      "journal-title": "Curr. Org. Chem."
    },
    {
      "key": "ref85/cit85",
      "doi-asserted-by": "crossref",
      "first-page": "443",
      "DOI": "10.1135/cccc20060443",
      "volume": "71",
      "author": "Hobza P.",
      "year": "2006",
      "journal-title": "Collect. Czech. Chem. Commun."
    },
    {
      "key": "ref86/cit86",
      "unstructured": "Tschumper, G. S.InReviews in Computational Chemistry;Lipkowitz, K. B.; Cundari, T. R., Eds.Wiley-VCH, Inc.:Hoboken, NJ, 2009; Vol.26, Chapter 2, pp39\u201390."
    },
    {
      "key": "ref87/cit87",
      "doi-asserted-by": "crossref",
      "unstructured": "Knizia, G.; Adler, T. B.; Werner, H.J. Chem. Phys. 2009, 054104, 130.",
      "DOI": "10.1063/1.3054300"
    },
    {
      "key": "ref88/cit88",
      "doi-asserted-by": "crossref",
      "first-page": "221106",
      "DOI": "10.1063/1.2817618",
      "volume": "127",
      "author": "Adler T. B.",
      "year": "2007",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref89/cit89",
      "doi-asserted-by": "crossref",
      "first-page": "084102",
      "DOI": "10.1063/1.2831537",
      "volume": "128",
      "author": "Peterson K. A.",
      "year": "2008",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref90/cit90",
      "unstructured": "Werner, H.J.MOLPRO, version 2009.1, a package of ab initio programs. 2009. Seehttp://www.molpro.net(accessed April 3, 2012)."
    },
    {
      "key": "ref91/cit91",
      "unstructured": "Frisch, M. J.Gaussian 03, Revision E.01.Gaussian, Inc.:Wallingford, CT, 2004."
    },
    {
      "key": "ref92/cit92",
      "unstructured": "Frisch, M. J.Gaussian 09, Revision A.1.Gaussian, Inc.:Wallingford CT, 2009."
    },
    {
      "key": "ref93/cit93",
      "unstructured": "Janssen, C. L.; Nielsen, I. B.; Leininger, M. L.; Valeev, E. F.; Seidl, E. T.The Massively Parallel Quantum Chemistry Program (MPQC) Version 2.3.1.Sandia National Laboratories:Livermore, CA, USA, 2004., http://www.mpqc.org(accessed April 3, 2012)."
    },
    {
      "key": "ref94/cit94",
      "doi-asserted-by": "crossref",
      "first-page": "1214",
      "DOI": "10.1063/1.1759319",
      "volume": "121",
      "author": "Valeev E. F.",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref95/cit95",
      "unstructured": "Werner, H.J.MOLPRO, version 2006.1, a package of ab initio programs. 2006.http://www.molpro.net(accessed April 3, 2012)."
    },
    {
      "key": "ref96/cit96",
      "doi-asserted-by": "crossref",
      "first-page": "252",
      "DOI": "10.1063/1.1667911",
      "volume": "48",
      "author": "Kestner N. R.",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref97/cit97",
      "doi-asserted-by": "crossref",
      "first-page": "4557",
      "DOI": "10.1063/1.1680654",
      "volume": "59",
      "author": "Liu B.",
      "year": "1973",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref98/cit98",
      "doi-asserted-by": "crossref",
      "first-page": "140",
      "DOI": "10.1016/0009-2614(69)80118-1",
      "volume": "3",
      "author": "Jansen H. B.",
      "year": "1969",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref99/cit99",
      "doi-asserted-by": "crossref",
      "first-page": "553",
      "DOI": "10.1080/00268977000101561",
      "volume": "19",
      "author": "Boys S. F.",
      "year": "1970",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ref100/cit100",
      "unstructured": "Kestner, N. R.; Combariza, J. E.InReviews in Computational Chemistry;Lipkowitz, K. B.; Boyd, D. B., Eds.Wiley-VCH Publishers:New York, 1999; Vol.13; Chapter 2, pp99\u2013132."
    },
    {
      "key": "ref101/cit101",
      "unstructured": "Sherrill, C. D.InReviews in Computational Chemistry;Lipkowitz, K. B.; Cundari, T. R., Eds.Wiley-VCH, Inc.:Hoboken, NJ, 2009; Vol.26; Chapter 1, pp1\u201338."
    },
    {
      "key": "ref102/cit102",
      "doi-asserted-by": "crossref",
      "first-page": "034307",
      "DOI": "10.1063/1.3159672",
      "volume": "131",
      "author": "Lane J. R.",
      "year": "2009",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref103/cit103",
      "doi-asserted-by": "crossref",
      "first-page": "690",
      "DOI": "10.1063/1.1408302",
      "volume": "116",
      "author": "Tschumper G. S.",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref104/cit104",
      "unstructured": "Ponder, J. W.TINKER - Software tools for molecular design, Version 5.1.09.Washington University School of Medicine:Saint Louis, MO, 2009."
    },
    {
      "key": "ref105/cit105",
      "doi-asserted-by": "crossref",
      "first-page": "7268",
      "DOI": "10.1021/jp0613889",
      "volume": "110",
      "author": "Anderson J. A.",
      "year": "2006",
      "journal-title": "J. Phys. Chem. A"
    }
  ],
  "container-title": "Journal of Chemical Theory and Computation",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/ct300132e",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        4,
        23
      ]
    ],
    "date-time": "2023-04-23T14:25:36Z",
    "timestamp": 1682259936000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/ct300132e"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2012,
        4,
        10
      ]
    ]
  },
  "references-count": 105,
  "journal-issue": {
    "issue": "5",
    "published-print": {
      "date-parts": [
        [
          2012,
          5,
          8
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/ct300132e"
  ],
  "URL": "http://dx.doi.org/10.1021/ct300132e",
  "relation": {},
  "ISSN": [
    "1549-9618",
    "1549-9626"
  ],
  "subject": [],
  "container-title-short": "J. Chem. Theory Comput.",
  "published": {
    "date-parts": [
      [
        2012,
        4,
        10
      ]
    ]
  }
}