DOI: 10.1021/ct300657h. Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics

Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics

10.1021/ct300657h

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Steinmann, S. N., & Corminboeuf, C. (2012). Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics. Journal of Chemical Theory and Computation, 8(11), 4305â4316.

Authors 2

Stephan N. Steinmann (first)
Clemence Corminboeuf (additional)

References 101 Referenced 37

10.1021/cr050149z / Chem. Rev. by Gunes S. (2007)
10.1021/cr050156n / Chem. Rev. by Walzer K. (2007)
10.1002/anie.200701920 / Angew. Chem., Int. Ed. by Allard S. (2008)
10.1021/ar960263r / Acc. Chem. Res. by Sauvage J.-P. (1998)
10.1038/35046000 / Nature by Joachim C. (2000)
10.1021/ar000178q / Acc. Chem. Res. by Pease A. R. (2001)
10.1021/cr030071r / Chem. Rev. by Kinbara K. (2005)
10.1002/anie.200504313 / Angew. Chem., Int. Ed. by Kay E. R. (2007)
10.1103/PhysRev.140.A1133 / Phys. Rev. by Kohn W. (1965)
10.1016/0009-2614(94)01027-7 / Chem. Phys. Lett. by Kristyan S. (1994)
10.1016/0009-2614(94)01402-H / Chem. Phys. Lett. by Perez-Jorda J. M. (1995)
10.1002/jcc.540161102 / J. Comput. Chem. by Hobza P. (1995)
10.1063/1.475105 / J. Chem. Phys. by Zhang Y. (1997)
10.1063/1.1424928 / J. Chem. Phys. by Wu Q. (2002)
10.1063/1.2190220 / J. Chem. Phys. by Johnson E. R. (2006)
10.1002/jcc.20495 / J. Comput. Chem. by Grimme S. (2006)
10.1063/1.3269802 / J. Chem. Phys. by Sato T. (2009)
10.1103/PhysRevLett.102.073005 / Phys. Rev. Lett. by Tkatchenko A. (2009)
10.1063/1.3382344 / J. Chem. Phys. by Grimme S. (2010)
10.1021/ct200602x / J. Chem. Theory Comput. by Steinmann S. N. (2011)
10.1021/ct1001494 / J. Chem. Theory Comput. by Steinmann S. N. (2010)
10.1063/1.3545985 / J. Chem. Phys. by Steinmann S. N. (2011)
10.1007/s00214-010-0818-3 / Theor. Chem. Acc. by Steinmann S. N. (2010)
10.1021/ct200930x / J. Chem. Theory Comput. by Steinmann S. N. (2012)
10.1063/1.476859 / J. Chem. Phys. by Zhang Y. (1998)
10.1063/1.2403848 / J. Chem. Phys. by Mori-Sanchez P. (2006)
10.1063/1.2387954 / J. Chem. Phys. by Ruzsinszky A. (2006)
10.1063/1.2566637 / J. Chem. Phys. by Ruzsinszky A. (2007)
10.1002/1521-3773(20010702)40:13<2540::AID-ANIE2540>3.0.CO;2-O / Angew. Chem., Int. Ed. by Novoa J. J. (2001)
10.1063/1.2987202 / J. Chem. Phys. by Cohen A. J. (2008)
10.1021/ja030240p / J. Am. Chem. Soc. by Jakowski J. (2003)
10.1039/B403450C / Phys. Chem. Chem. Phys. by Jung Y. (2004)
10.1002/jcc.20525 / J. Comput. Chem. by García-Yoldi I. (2007)
10.1021/ja0204877 / J. Am. Chem. Soc. by Tsuzuki S. (2002)
10.1039/b719725j / Phys. Chem. Chem. Phys. by Podeszwa R. (2008)
10.1063/1.1468641 / J. Chem. Phys. by Lee N. K. (2002)
10.1039/B600027D / Phys. Chem. Chem. Phys. by Jurecka P. (2006)
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)
10.1063/1.464913 / J. Chem. Phys. by Becke A. D. (1993)
10.1021/j100096a001 / J. Phys. Chem. by Stephens P. J. (1994)
{'key': 'ref42/cit42', 'volume-title': 'Gaussian 09, Revision A.1', 'author': 'Frisch M. J.', 'year': '2009'} / Gaussian 09, Revision A.1 by Frisch M. J. (2009)
10.1063/1.1564816 / J. Chem. Phys. by Werner H.-J. (2003)
10.1063/1.473863 / J. Chem. Phys. by Helgaker T. (1997)
10.1016/0166-1280(85)80058-0 / J. Mol. Struct. Theochem by Kroon-Batenburg L. M. J. (1985)
10.1021/cr9800255 / Chem. Rev. by Hobza P. (1999)
10.1080/00268977000101561 / Mol. Phys. by Boys S. F. (1970)
{'key': 'ref48/cit48', 'volume-title': 'Molpro', 'author': 'Werner H.-J.'} / Molpro by Werner H.-J.
10.1016/0009-2614(89)87149-0 / Chem. Phys. Lett. by Sinha D. (1989)
10.1063/1.468022 / J. Chem. Phys. by Stanton J. F. (1994)
10.1016/S0009-2614(00)00772-7 / Chem. Phys. Lett. by Hirata S. (2000)
10.1016/S0009-2614(91)85118-G / Chem. Phys. Lett. by Knowles P. J. (1991)
10.1063/1.465990 / J. Chem. Phys. by Knowles P. J. (1993)
10.1063/1.480886 / J. Chem. Phys. by Knowles P. J. (2000)
10.1021/cr00031a008 / Chem. Rev. by Jeziorski B. (1994)
10.1002/qua.560320202 / Int. J. Quantum Chem. by Jeziorska M. (1987)
{'key': 'ref57/cit57', 'first-page': '741', 'volume': '88', 'author': 'Moszynski R.', 'year': '1996', 'journal-title': 'Mol. Phys.'} / Mol. Phys. by Moszynski R. (1996)
10.1063/1.2968556 / J. Chem. Phys. by Zuchowski P. S. (2008)
DALTON, A Molecular Electronic Structure Program, Release 2.0; 2005. Available online:http://daltonprogram.org/.
10.1021/jp068635t / J. Phys. Chem. A by Lee E. C. (2007)
10.1063/1.3426316 / J. Chem. Phys. by Hohenstein E. G. (2010)
10.1063/1.475007 / J. Chem. Phys. by Becke A. D. (1997)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew J. P. (1996)
10.1063/1.478522 / J. Chem. Phys. by Adamo C. (1999)
10.1021/jp050536c / J. Phys. Chem. A by Zhao Y. (2005)
10.1063/1.2148954 / J. Chem. Phys. by Grimme S. (2006)
10.1039/b704725h / Phys. Chem. Chem. Phys. by Schwabe T. (2007)
10.1002/jcc.21759 / J. Comput. Chem. by Grimme S. (2011)
10.1103/PhysRevB.56.16021 / Phys. Rev. B by Perdew J. P. (1997)
10.1063/1.2741248 / J. Chem. Phys. by Cohen A. J. (2007)
10.1002/qua.560560417 / Int. J. Quantum Chem. by Savin A. (1995)
Savin, A.InTheoretical and Computational Chemistry;Seminario, J. M., Ed.Elsevier:Amsterdam, 1996; Vol.4, pp327–357.
10.1063/1.1383587 / J. Chem. Phys. by Iikura H. (2001)
10.1063/1.1688752 / J. Chem. Phys. by Tawada Y. (2004)
10.1063/1.2921797 / J. Chem. Phys. by Henderson T. M. (2008)
10.1063/1.3073302 / J. Chem. Phys. by Rohrdanz M. A. (2009)
10.1007/s00214-007-0310-x / Theor. Chem. Acc. by Zhao Y. (2008)
10.1021/jz201170d / J. Phys. Chem. Lett. by Peverati R. (2011)
10.1063/1.3521275 / J. Chem. Phys. by Vydrov O. A. (2010)
10.1063/1.3503040 / J. Chem. Phys. by Sato T. (2010)
10.1063/1.1501132 / J. Chem. Phys. by Kamiya M. (2002)
10.1063/1.470829 / J. Chem. Phys. by Becke A. D. (1996)
10.1021/ct300081y / J. Chem. Theory Comput. by Vydrov O. A. (2012)
10.1039/b810189b / Phys. Chem. Chem. Phys. by Chai J.-D. (2008)
10.1039/B517914A / Phys. Chem. Chem. Phys. by Shao Y. (2006)
10.1002/jcc.540141112 / J. Comput. Chem. by Schmidt M. W. (1993)
10.1039/b508541a / Phys. Chem. Chem. Phys. by Weigend F. (2005)
10.1080/00268979300100651 / Mol. Phys. by Murray C. W. (1993)
{'key': 'ref89/cit89', 'first-page': '477', 'volume': '59', 'author': 'Lebedev V. I.', 'year': '1999', 'journal-title': 'Doklady Mathematics'} / Doklady Mathematics by Lebedev V. I. (1999)
10.1016/0009-2614(93)80125-9 / Chem. Phys. Lett. by Gill P. M. W. (1993)
10.1063/1.456153 / J. Chem. Phys. by Dunning T. H. (1989)
10.1021/jp9034375 / J. Phys. Chem. A by Sherrill C. D. (2009)
10.1021/ja00485a034 / J. Am. Chem. Soc. by Meot-Ner M. (1978)
10.1063/1.461270 / J. Chem. Phys. by Hiraoka K. (1991)
10.1080/00268970210162727 / Mol. Phys. by Miyoshi E. (2003)
10.1063/1.2749506 / J. Chem. Phys. by Pieniazek P. A. (2007)
10.1021/ct100412f / J. Chem. Theory Comput. by Rapacioli M. (2011)
10.1021/jp209190e / J. Phys. Chem. A by Diri K. (2012)
10.1021/ct2008318 / J. Chem. Theory Comput. by Mo Y. (2012)
10.1021/ja026759n / J. Am. Chem. Soc. by Hobza P. (2002)
10.1021/jp049956c / J. Phys. Chem. B by Jurecka P. (2004)

Dates

Type	When
Created	12 years, 10 months ago (Oct. 3, 2012, 4:23 p.m.)
Deposited	2 years, 4 months ago (April 23, 2023, 6:09 p.m.)
Indexed	1 year, 2 months ago (June 12, 2024, 1:52 p.m.)
Issued	12 years, 10 months ago (Oct. 16, 2012)
Published	12 years, 10 months ago (Oct. 16, 2012)
Published Online	12 years, 10 months ago (Oct. 16, 2012)
Published Print	12 years, 9 months ago (Nov. 13, 2012)

Funders 0

None

BibTeX

@article{Steinmann_2012, title={Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics}, volume={8}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct300657h}, DOI={10.1021/ct300657h}, number={11}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Steinmann, Stephan N. and Corminboeuf, Clemence}, year={2012}, month=oct, pages={4305–4316} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        6,
        12
      ]
    ],
    "date-time": "2024-06-12T17:52:37Z",
    "timestamp": 1718214757801
  },
  "reference-count": 101,
  "publisher": "American Chemical Society (ACS)",
  "issue": "11",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2012,
        11,
        13
      ]
    ]
  },
  "DOI": "10.1021/ct300657h",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2012,
        10,
        3
      ]
    ],
    "date-time": "2012-10-03T20:23:40Z",
    "timestamp": 1349295820000
  },
  "page": "4305-4316",
  "source": "Crossref",
  "is-referenced-by-count": 37,
  "title": "Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics",
  "prefix": "10.1021",
  "volume": "8",
  "author": [
    {
      "given": "Stephan N.",
      "family": "Steinmann",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Laboratory for Computational Molecular Design, Institut\rdes Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne,\rSwitzerland"
        }
      ]
    },
    {
      "given": "Clemence",
      "family": "Corminboeuf",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Laboratory for Computational Molecular Design, Institut\rdes Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne,\rSwitzerland"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2012,
        10,
        16
      ]
    ]
  },
  "reference": [
    {
      "key": "ref1/cit1",
      "doi-asserted-by": "crossref",
      "first-page": "1324",
      "DOI": "10.1021/cr050149z",
      "volume": "107",
      "author": "Gunes S.",
      "year": "2007",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ref2/cit2",
      "doi-asserted-by": "crossref",
      "first-page": "1233",
      "DOI": "10.1021/cr050156n",
      "volume": "107",
      "author": "Walzer K.",
      "year": "2007",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ref3/cit3",
      "doi-asserted-by": "crossref",
      "first-page": "4070",
      "DOI": "10.1002/anie.200701920",
      "volume": "47",
      "author": "Allard S.",
      "year": "2008",
      "journal-title": "Angew. Chem., Int. Ed."
    },
    {
      "key": "ref4/cit4",
      "doi-asserted-by": "crossref",
      "first-page": "611",
      "DOI": "10.1021/ar960263r",
      "volume": "31",
      "author": "Sauvage J.-P.",
      "year": "1998",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "ref5/cit5",
      "doi-asserted-by": "crossref",
      "first-page": "541",
      "DOI": "10.1038/35046000",
      "volume": "408",
      "author": "Joachim C.",
      "year": "2000",
      "journal-title": "Nature"
    },
    {
      "key": "ref6/cit6",
      "doi-asserted-by": "crossref",
      "first-page": "433",
      "DOI": "10.1021/ar000178q",
      "volume": "34",
      "author": "Pease A. R.",
      "year": "2001",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "ref7/cit7",
      "doi-asserted-by": "crossref",
      "first-page": "1377",
      "DOI": "10.1021/cr030071r",
      "volume": "105",
      "author": "Kinbara K.",
      "year": "2005",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ref8/cit8",
      "doi-asserted-by": "crossref",
      "first-page": "72",
      "DOI": "10.1002/anie.200504313",
      "volume": "46",
      "author": "Kay E. R.",
      "year": "2007",
      "journal-title": "Angew. Chem., Int. Ed."
    },
    {
      "key": "ref9/cit9",
      "doi-asserted-by": "crossref",
      "first-page": "A1133",
      "DOI": "10.1103/PhysRev.140.A1133",
      "volume": "140",
      "author": "Kohn W.",
      "year": "1965",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "ref10/cit10",
      "doi-asserted-by": "crossref",
      "first-page": "175",
      "DOI": "10.1016/0009-2614(94)01027-7",
      "volume": "229",
      "author": "Kristyan S.",
      "year": "1994",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref11/cit11",
      "doi-asserted-by": "crossref",
      "first-page": "134",
      "DOI": "10.1016/0009-2614(94)01402-H",
      "volume": "233",
      "author": "Perez-Jorda J. M.",
      "year": "1995",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "first-page": "1315",
      "DOI": "10.1002/jcc.540161102",
      "volume": "16",
      "author": "Hobza P.",
      "year": "1995",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref13/cit13",
      "doi-asserted-by": "crossref",
      "first-page": "7921",
      "DOI": "10.1063/1.475105",
      "volume": "107",
      "author": "Zhang Y.",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref14/cit14",
      "doi-asserted-by": "crossref",
      "first-page": "515",
      "DOI": "10.1063/1.1424928",
      "volume": "116",
      "author": "Wu Q.",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "crossref",
      "first-page": "174104",
      "DOI": "10.1063/1.2190220",
      "volume": "124",
      "author": "Johnson E. R.",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref16/cit16",
      "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": "ref17/cit17",
      "doi-asserted-by": "crossref",
      "first-page": "224104",
      "DOI": "10.1063/1.3269802",
      "volume": "131",
      "author": "Sato T.",
      "year": "2009",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref18/cit18",
      "doi-asserted-by": "crossref",
      "first-page": "073005",
      "DOI": "10.1103/PhysRevLett.102.073005",
      "volume": "102",
      "author": "Tkatchenko A.",
      "year": "2009",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref19/cit19",
      "doi-asserted-by": "crossref",
      "first-page": "154104",
      "DOI": "10.1063/1.3382344",
      "volume": "132",
      "author": "Grimme S.",
      "year": "2010",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref20/cit20",
      "doi-asserted-by": "crossref",
      "first-page": "3567",
      "DOI": "10.1021/ct200602x",
      "volume": "7",
      "author": "Steinmann S. N.",
      "year": "2011",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref21/cit21",
      "doi-asserted-by": "crossref",
      "first-page": "1990",
      "DOI": "10.1021/ct1001494",
      "volume": "6",
      "author": "Steinmann S. N.",
      "year": "2010",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref22/cit22",
      "doi-asserted-by": "crossref",
      "first-page": "044117",
      "DOI": "10.1063/1.3545985",
      "volume": "134",
      "author": "Steinmann S. N.",
      "year": "2011",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "crossref",
      "first-page": "429",
      "DOI": "10.1007/s00214-010-0818-3",
      "volume": "127",
      "author": "Steinmann S. N.",
      "year": "2010",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "ref24/cit24",
      "doi-asserted-by": "crossref",
      "first-page": "1629",
      "DOI": "10.1021/ct200930x",
      "volume": "8",
      "author": "Steinmann S. N.",
      "year": "2012",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref25/cit25",
      "doi-asserted-by": "crossref",
      "first-page": "2604",
      "DOI": "10.1063/1.476859",
      "volume": "109",
      "author": "Zhang Y.",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref26/cit26",
      "doi-asserted-by": "crossref",
      "first-page": "201102",
      "DOI": "10.1063/1.2403848",
      "volume": "125",
      "author": "Mori-Sanchez P.",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref27/cit27",
      "doi-asserted-by": "crossref",
      "first-page": "194112",
      "DOI": "10.1063/1.2387954",
      "volume": "125",
      "author": "Ruzsinszky A.",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref28/cit28",
      "doi-asserted-by": "crossref",
      "first-page": "104102",
      "DOI": "10.1063/1.2566637",
      "volume": "126",
      "author": "Ruzsinszky A.",
      "year": "2007",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref29/cit29",
      "doi-asserted-by": "crossref",
      "first-page": "2540",
      "DOI": "10.1002/1521-3773(20010702)40:13<2540::AID-ANIE2540>3.0.CO;2-O",
      "volume": "40",
      "author": "Novoa J. J.",
      "year": "2001",
      "journal-title": "Angew. Chem., Int. Ed."
    },
    {
      "key": "ref30/cit30",
      "doi-asserted-by": "crossref",
      "first-page": "121104",
      "DOI": "10.1063/1.2987202",
      "volume": "129",
      "author": "Cohen A. J.",
      "year": "2008",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref31/cit31",
      "doi-asserted-by": "crossref",
      "first-page": "16089",
      "DOI": "10.1021/ja030240p",
      "volume": "125",
      "author": "Jakowski J.",
      "year": "2003",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref32/cit32",
      "doi-asserted-by": "crossref",
      "first-page": "2008",
      "DOI": "10.1039/B403450C",
      "volume": "6",
      "author": "Jung Y.",
      "year": "2004",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref33/cit33",
      "doi-asserted-by": "crossref",
      "first-page": "326",
      "DOI": "10.1002/jcc.20525",
      "volume": "28",
      "author": "Garc\u00eda-Yoldi I.",
      "year": "2007",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref34/cit34",
      "doi-asserted-by": "crossref",
      "first-page": "12200",
      "DOI": "10.1021/ja0204877",
      "volume": "124",
      "author": "Tsuzuki S.",
      "year": "2002",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref35/cit35",
      "doi-asserted-by": "crossref",
      "first-page": "2735",
      "DOI": "10.1039/b719725j",
      "volume": "10",
      "author": "Podeszwa R.",
      "year": "2008",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref36/cit36",
      "doi-asserted-by": "crossref",
      "first-page": "7902",
      "DOI": "10.1063/1.1468641",
      "volume": "116",
      "author": "Lee N. K.",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref37/cit37",
      "doi-asserted-by": "crossref",
      "first-page": "1985",
      "DOI": "10.1039/B600027D",
      "volume": "8",
      "author": "Jurecka P.",
      "year": "2006",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref38/cit38",
      "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": "ref39/cit39",
      "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": "ref40/cit40",
      "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": "ref41/cit41",
      "doi-asserted-by": "crossref",
      "first-page": "11623",
      "DOI": "10.1021/j100096a001",
      "volume": "98",
      "author": "Stephens P. J.",
      "year": "1994",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ref42/cit42",
      "volume-title": "Gaussian 09, Revision A.1",
      "author": "Frisch M. J.",
      "year": "2009"
    },
    {
      "key": "ref43/cit43",
      "doi-asserted-by": "crossref",
      "first-page": "8149",
      "DOI": "10.1063/1.1564816",
      "volume": "118",
      "author": "Werner H.-J.",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref44/cit44",
      "doi-asserted-by": "crossref",
      "first-page": "9639",
      "DOI": "10.1063/1.473863",
      "volume": "106",
      "author": "Helgaker T.",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref45/cit45",
      "doi-asserted-by": "crossref",
      "first-page": "185",
      "DOI": "10.1016/0166-1280(85)80058-0",
      "volume": "121",
      "author": "Kroon-Batenburg L. M. J.",
      "year": "1985",
      "journal-title": "J. Mol. Struct. Theochem"
    },
    {
      "key": "ref46/cit46",
      "doi-asserted-by": "crossref",
      "first-page": "3247",
      "DOI": "10.1021/cr9800255",
      "volume": "99",
      "author": "Hobza P.",
      "year": "1999",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ref47/cit47",
      "doi-asserted-by": "crossref",
      "first-page": "553",
      "DOI": "10.1080/00268977000101561",
      "volume": "19",
      "author": "Boys S. F.",
      "year": "1970",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ref48/cit48",
      "volume-title": "Molpro",
      "author": "Werner H.-J."
    },
    {
      "key": "ref49/cit49",
      "doi-asserted-by": "crossref",
      "first-page": "544",
      "DOI": "10.1016/0009-2614(89)87149-0",
      "volume": "154",
      "author": "Sinha D.",
      "year": "1989",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref50/cit50",
      "doi-asserted-by": "crossref",
      "first-page": "8938",
      "DOI": "10.1063/1.468022",
      "volume": "101",
      "author": "Stanton J. F.",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref51/cit51",
      "doi-asserted-by": "crossref",
      "first-page": "255",
      "DOI": "10.1016/S0009-2614(00)00772-7",
      "volume": "326",
      "author": "Hirata S.",
      "year": "2000",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref52/cit52",
      "doi-asserted-by": "crossref",
      "first-page": "130",
      "DOI": "10.1016/S0009-2614(91)85118-G",
      "volume": "186",
      "author": "Knowles P. J.",
      "year": "1991",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref53/cit53",
      "doi-asserted-by": "crossref",
      "first-page": "5219",
      "DOI": "10.1063/1.465990",
      "volume": "99",
      "author": "Knowles P. J.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref54/cit54",
      "doi-asserted-by": "crossref",
      "first-page": "3106",
      "DOI": "10.1063/1.480886",
      "volume": "112",
      "author": "Knowles P. J.",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref55/cit55",
      "doi-asserted-by": "crossref",
      "first-page": "1887",
      "DOI": "10.1021/cr00031a008",
      "volume": "94",
      "author": "Jeziorski B.",
      "year": "1994",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ref56/cit56",
      "doi-asserted-by": "crossref",
      "first-page": "149",
      "DOI": "10.1002/qua.560320202",
      "volume": "32",
      "author": "Jeziorska M.",
      "year": "1987",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "ref57/cit57",
      "first-page": "741",
      "volume": "88",
      "author": "Moszynski R.",
      "year": "1996",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ref58/cit58",
      "doi-asserted-by": "crossref",
      "first-page": "084101",
      "DOI": "10.1063/1.2968556",
      "volume": "129",
      "author": "Zuchowski P. S.",
      "year": "2008",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref59/cit59",
      "unstructured": "DALTON, A Molecular Electronic Structure Program, Release 2.0; 2005. Available online:http://daltonprogram.org/."
    },
    {
      "key": "ref60/cit60",
      "doi-asserted-by": "crossref",
      "first-page": "3446",
      "DOI": "10.1021/jp068635t",
      "volume": "111",
      "author": "Lee E. C.",
      "year": "2007",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref61/cit61",
      "doi-asserted-by": "crossref",
      "first-page": "184111",
      "DOI": "10.1063/1.3426316",
      "volume": "132",
      "author": "Hohenstein E. G.",
      "year": "2010",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref62/cit62",
      "doi-asserted-by": "crossref",
      "first-page": "8554",
      "DOI": "10.1063/1.475007",
      "volume": "107",
      "author": "Becke A. D.",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref63/cit63",
      "doi-asserted-by": "crossref",
      "first-page": "3865",
      "DOI": "10.1103/PhysRevLett.77.3865",
      "volume": "77",
      "author": "Perdew J. P.",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref64/cit64",
      "doi-asserted-by": "crossref",
      "first-page": "6158",
      "DOI": "10.1063/1.478522",
      "volume": "110",
      "author": "Adamo C.",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref65/cit65",
      "doi-asserted-by": "crossref",
      "first-page": "5656",
      "DOI": "10.1021/jp050536c",
      "volume": "109",
      "author": "Zhao Y.",
      "year": "2005",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref66/cit66",
      "doi-asserted-by": "crossref",
      "first-page": "034108",
      "DOI": "10.1063/1.2148954",
      "volume": "124",
      "author": "Grimme S.",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref67/cit67",
      "doi-asserted-by": "crossref",
      "first-page": "3397",
      "DOI": "10.1039/b704725h",
      "volume": "9",
      "author": "Schwabe T.",
      "year": "2007",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref68/cit68",
      "doi-asserted-by": "crossref",
      "first-page": "1456",
      "DOI": "10.1002/jcc.21759",
      "volume": "32",
      "author": "Grimme S.",
      "year": "2011",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref69/cit69",
      "doi-asserted-by": "crossref",
      "first-page": "16021",
      "DOI": "10.1103/PhysRevB.56.16021",
      "volume": "56",
      "author": "Perdew J. P.",
      "year": "1997",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref70/cit70",
      "doi-asserted-by": "crossref",
      "first-page": "191109",
      "DOI": "10.1063/1.2741248",
      "volume": "126",
      "author": "Cohen A. J.",
      "year": "2007",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref71/cit71",
      "doi-asserted-by": "crossref",
      "first-page": "327",
      "DOI": "10.1002/qua.560560417",
      "volume": "56",
      "author": "Savin A.",
      "year": "1995",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "ref72/cit72",
      "unstructured": "Savin, A.InTheoretical and Computational Chemistry;Seminario, J. M., Ed.Elsevier:Amsterdam, 1996; Vol.4, pp327\u2013357."
    },
    {
      "key": "ref73/cit73",
      "doi-asserted-by": "crossref",
      "first-page": "3540",
      "DOI": "10.1063/1.1383587",
      "volume": "115",
      "author": "Iikura H.",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref74/cit74",
      "doi-asserted-by": "crossref",
      "first-page": "8425",
      "DOI": "10.1063/1.1688752",
      "volume": "120",
      "author": "Tawada Y.",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref75/cit75",
      "doi-asserted-by": "crossref",
      "first-page": "194105",
      "DOI": "10.1063/1.2921797",
      "volume": "128",
      "author": "Henderson T. M.",
      "year": "2008",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref76/cit76",
      "doi-asserted-by": "crossref",
      "first-page": "054112",
      "DOI": "10.1063/1.3073302",
      "volume": "130",
      "author": "Rohrdanz M. A.",
      "year": "2009",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref77/cit77",
      "doi-asserted-by": "crossref",
      "first-page": "215",
      "DOI": "10.1007/s00214-007-0310-x",
      "volume": "120",
      "author": "Zhao Y.",
      "year": "2008",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "ref78/cit78",
      "doi-asserted-by": "crossref",
      "first-page": "2810",
      "DOI": "10.1021/jz201170d",
      "volume": "2",
      "author": "Peverati R.",
      "year": "2011",
      "journal-title": "J. Phys. Chem. Lett."
    },
    {
      "key": "ref79/cit79",
      "doi-asserted-by": "crossref",
      "first-page": "244103",
      "DOI": "10.1063/1.3521275",
      "volume": "133",
      "author": "Vydrov O. A.",
      "year": "2010",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref80/cit80",
      "doi-asserted-by": "crossref",
      "first-page": "194101",
      "DOI": "10.1063/1.3503040",
      "volume": "133",
      "author": "Sato T.",
      "year": "2010",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref81/cit81",
      "doi-asserted-by": "crossref",
      "first-page": "6010",
      "DOI": "10.1063/1.1501132",
      "volume": "117",
      "author": "Kamiya M.",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref82/cit82",
      "doi-asserted-by": "crossref",
      "first-page": "1040",
      "DOI": "10.1063/1.470829",
      "volume": "104",
      "author": "Becke A. D.",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref83/cit83",
      "doi-asserted-by": "crossref",
      "first-page": "1929",
      "DOI": "10.1021/ct300081y",
      "volume": "8",
      "author": "Vydrov O. A.",
      "year": "2012",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref84/cit84",
      "doi-asserted-by": "crossref",
      "first-page": "6615",
      "DOI": "10.1039/b810189b",
      "volume": "10",
      "author": "Chai J.-D.",
      "year": "2008",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref85/cit85",
      "doi-asserted-by": "crossref",
      "first-page": "3172",
      "DOI": "10.1039/B517914A",
      "volume": "8",
      "author": "Shao Y.",
      "year": "2006",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref86/cit86",
      "doi-asserted-by": "crossref",
      "first-page": "1347",
      "DOI": "10.1002/jcc.540141112",
      "volume": "14",
      "author": "Schmidt M. W.",
      "year": "1993",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref87/cit87",
      "doi-asserted-by": "crossref",
      "first-page": "3297",
      "DOI": "10.1039/b508541a",
      "volume": "7",
      "author": "Weigend F.",
      "year": "2005",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref88/cit88",
      "doi-asserted-by": "crossref",
      "first-page": "997",
      "DOI": "10.1080/00268979300100651",
      "volume": "78",
      "author": "Murray C. W.",
      "year": "1993",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ref89/cit89",
      "first-page": "477",
      "volume": "59",
      "author": "Lebedev V. I.",
      "year": "1999",
      "journal-title": "Doklady Mathematics"
    },
    {
      "key": "ref90/cit90",
      "doi-asserted-by": "crossref",
      "first-page": "506",
      "DOI": "10.1016/0009-2614(93)80125-9",
      "volume": "209",
      "author": "Gill P. M. W.",
      "year": "1993",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref91/cit91",
      "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": "ref92/cit92",
      "doi-asserted-by": "crossref",
      "first-page": "10146",
      "DOI": "10.1021/jp9034375",
      "volume": "113",
      "author": "Sherrill C. D.",
      "year": "2009",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref93/cit93",
      "doi-asserted-by": "crossref",
      "first-page": "5466",
      "DOI": "10.1021/ja00485a034",
      "volume": "100",
      "author": "Meot-Ner M.",
      "year": "1978",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref94/cit94",
      "doi-asserted-by": "crossref",
      "first-page": "8413",
      "DOI": "10.1063/1.461270",
      "volume": "95",
      "author": "Hiraoka K.",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref95/cit95",
      "doi-asserted-by": "crossref",
      "first-page": "227",
      "DOI": "10.1080/00268970210162727",
      "volume": "101",
      "author": "Miyoshi E.",
      "year": "2003",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ref96/cit96",
      "doi-asserted-by": "crossref",
      "first-page": "044317",
      "DOI": "10.1063/1.2749506",
      "volume": "127",
      "author": "Pieniazek P. A.",
      "year": "2007",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref97/cit97",
      "doi-asserted-by": "crossref",
      "first-page": "44",
      "DOI": "10.1021/ct100412f",
      "volume": "7",
      "author": "Rapacioli M.",
      "year": "2011",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref98/cit98",
      "doi-asserted-by": "crossref",
      "first-page": "653",
      "DOI": "10.1021/jp209190e",
      "volume": "116",
      "author": "Diri K.",
      "year": "2012",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref99/cit99",
      "doi-asserted-by": "crossref",
      "first-page": "800",
      "DOI": "10.1021/ct2008318",
      "volume": "8",
      "author": "Mo Y.",
      "year": "2012",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref100/cit100",
      "doi-asserted-by": "crossref",
      "first-page": "11802",
      "DOI": "10.1021/ja026759n",
      "volume": "124",
      "author": "Hobza P.",
      "year": "2002",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref101/cit101",
      "doi-asserted-by": "crossref",
      "first-page": "5466",
      "DOI": "10.1021/jp049956c",
      "volume": "108",
      "author": "Jurecka P.",
      "year": "2004",
      "journal-title": "J. Phys. Chem. B"
    }
  ],
  "container-title": "Journal of Chemical Theory and Computation",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/ct300657h",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        4,
        23
      ]
    ],
    "date-time": "2023-04-23T22:09:45Z",
    "timestamp": 1682287785000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/ct300657h"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2012,
        10,
        16
      ]
    ]
  },
  "references-count": 101,
  "journal-issue": {
    "issue": "11",
    "published-print": {
      "date-parts": [
        [
          2012,
          11,
          13
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/ct300657h"
  ],
  "URL": "http://dx.doi.org/10.1021/ct300657h",
  "relation": {},
  "ISSN": [
    "1549-9618",
    "1549-9626"
  ],
  "subject": [],
  "container-title-short": "J. Chem. Theory Comput.",
  "published": {
    "date-parts": [
      [
        2012,
        10,
        16
      ]
    ]
  }
}