DOI: 10.1021/jp0212895. Problematic Energy Differences between Cumulenes and Poly-ynes: Does This Point to a Systematic Improvement of Density Functional Theory?

Problematic Energy Differences between Cumulenes and Poly-ynes: Does This Point to a Systematic Improvement of Density Functional Theory?

10.1021/jp0212895

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry A (316)

Bibliography

Woodcock, H. L., Schaefer, H. F., & Schreiner, P. R. (2002). Problematic Energy Differences between Cumulenes and Poly-ynes:â Does This Point to a Systematic Improvement of Density Functional Theory? The Journal of Physical Chemistry A, 106(49), 11923â11931.

Authors 3

H. Lee Woodcock (first)
Henry F. Schaefer (additional)
Peter R. Schreiner (additional)

References 69 Referenced 176

{'key': 'jp0212895b00001/jp0212895b00001_1', 'volume-title': 'v. R', 'author': 'Hehre W. J.', 'year': '1986'} / v. R by Hehre W. J. (1986)
{'key': 'jp0212895b00002/jp0212895b00002_1', 'volume-title': 'The Nature of the Chemical Bond', 'author': 'Pauling L.', 'year': '1960', 'edition': '3'} / The Nature of the Chemical Bond by Pauling L. (1960)
10.1039/p29890000255 / J. Chem. Soc., Perkin Trans. 2 by Cooper D. L. (1989)
{'key': 'jp0212895b00004/jp0212895b00004_1', 'first-page': '2277', 'volume': '2269', 'author': 'Baeyer A.', 'year': '1885', 'journal-title': 'Ber.'} / Ber. by Baeyer A. (1885)
{'key': 'jp0212895b00005/jp0212895b00005_1', 'first-page': '9751', 'volume': '108', 'author': 'Cremer D.', 'year': '1986', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by Cremer D. (1986)
10.1007/978-94-009-0929-8 / Strain and Its Implications in Organic Chemistry / NATO ASI Series; Kluwer Academic Publ by de Meijere A. (1989)
10.1021/ja9532751 / J. Am. Chem. Soc. by Grimme S. (1996)
10.1021/ar50072a001 / Acc. Chem. Res. by Breslow R. (1973)
{'key': 'jp0212895b00009/jp0212895b00009_1', 'volume-title': 'The Molecular Orbital Theory of Organic Chemistry', 'author': 'Dewar M. J. S.', 'year': '1969'} / The Molecular Orbital Theory of Organic Chemistry by Dewar M. J. S. (1969)
{'key': 'jp0212895b00010/jp0212895b00010_1', 'first-page': '65', 'volume': '8', 'author': 'Dewar M. J. S.', 'year': '1965', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. by Dewar M. J. S. (1965)
10.1021/cr990323h / Chem. Rev. by Gomes J. A. N. F. (2001)
10.1021/cr990327m / Chem. Rev. by Katritzky A. R. (2001)
10.1021/cr990326u / Chem. Rev. by Krygowski T. M. (2001)
10.1021/cr0103221 / Chem. Rev. by Schleyer P. v. R. (2001)
10.1016/S0040-4020(01)00229-0 / Tetrahedron by Scott L. T. (2001)
10.1021/ja00719a039 / J. Am. Chem. Soc. by Bender C. F. (1970)
10.1063/1.460205 / J. Chem. Phys. by Pople J. A. (1991)
10.1063/1.477422 / J. Chem. Phys. by Pople J. A. (1998)
10.1063/1.466884 / J. Chem. Phys. by Dunning T. H. (1994)
10.1063/1.476449 / J. Chem. Phys. by Császar A. G. (1998)
10.1063/1.466062 / J. Chem. Phys. by East A. L. L. (1993)
{'key': 'jp0212895b00022/jp0212895b00022_1', 'volume-title': 'Structures and Conformations of Non-Rigid Molecules', 'author': 'Allen W. D.', 'year': '1993'} / Structures and Conformations of Non-Rigid Molecules by Allen W. D. (1993)
10.1103/PhysRev.140.A1133 / Phys. Rev. A by Sham L. J. (1965)
{'key': 'jp0212895b00024/jp0212895b00024_1', 'volume-title': 'Density-Functional Theory of Atoms and Molecules', 'author': 'Yang W.', 'year': '1989'} / Density-Functional Theory of Atoms and Molecules by Yang W. (1989)
10.1002/3527600043 / A Chemist's Guide to Density Functional Theory by Koch W. (2001)
10.1063/1.474610 / J. Chem. Phys. by Ignatyev I. S. (1997)
10.1080/00268970050032800 / Mol. Phys. by Xie Y. (2000)
10.1021/ja991429x / J. Am. Chem. Soc. by King R. A. (1999)
10.1063/1.447994 / J. Chem. Phys. by Rohlfing E. A. (1984)
10.1038/354056a0 / Nature by Iijima S. (1991)
10.1038/386474a0 / Nature by Tans S. J. (1997)
10.1021/ja00081a041 / J. Am. Chem. Soc. by Hutter J. (1994)
10.1016/0009-2614(93)85650-D / Chem. Phys. Lett. by Raghavachari K. (1993)
10.1038/331328a0 / Nature by Kroto H. W. (1988)
10.1038/329529a0 / Nature by Kroto H. W. (1987)
10.1029/95JA02835 / J. Geophys. Res. by Rodrigo R. J. (1996)
10.1006/icar.1995.1002 / Icarus by McKay C. P. (1995)
10.1086/190963 / Astrophys. J. Suppl. by Pinto J. P. (1984)
10.1016/0019-1035(87)90186-2 / Icarus by Yung Y. L. (1987)
{'key': 'jp0212895b00040/jp0212895b00040_1', 'first-page': '10', 'volume': '10', 'author': 'Lunine J. I.', 'year': '1997', 'journal-title': 'Mercury'} / Mercury by Lunine J. I. (1997)
{'key': 'jp0212895b00041/jp0212895b00041_1', 'first-page': '39', 'volume': '20', 'author': 'Brunston P.', 'year': '1994', 'journal-title': 'J. Biol. Phys.'} / J. Biol. Phys. by Brunston P. (1994)
10.1126/science.274.5294.1932-a / Science by Kass D. M. (1996)
10.1007/BF00644587 / Astrophys. Space Sci. by Trinajstic N. (1986)
10.1086/175017 / Astrophys. J. by Arnau A. (1994)
10.1063/1.476741 / J. Chem. Phys. by Ochsenfeld C. (1998)
10.1021/jp994340m / J. Phys. Chem. by Feller D. (2000)
{'key': 'jp0212895b00047/jp0212895b00047_1', 'volume-title': 'Thermodynamic Data and Structures of Organic Compounds', 'volume': '1', 'author': 'Pedley J. B.', 'year': '1994'} / Thermodynamic Data and Structures of Organic Compounds by Pedley J. B. (1994)
10.1021/jp982862g / J. Phys. Chem. A by Kafafi S. A. (1998)
10.1021/ja00006a001 / J. Am. Chem. Soc. by Liang C. (1991)
10.1021/ja00007a016 / J. Am. Chem. Soc. by Liang C. (1991)
10.1021/ja00252a002 / J. Am. Chem. Soc. by Trinquier G. (1987)
10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W / J. Comput. Chem. by Kong J. (2000)
Stanton, J. F.; Gauss, J.; Watts, J. B.; Nooijen, M.; Oliphant, N.; Perera, S. A.; Szalay, P. G.; Lauderdale, W. J.; Kucharski, S. A.; Gwaltney, S. R.; Beck, S.; Balková, A.; Bernholdt, D. E.; Baeck, K. K.; Rozyczko, P.; Sekino, H.; Hober, C.; Almlöf, J.; Taylor, P. R.; Helgaker, T.; Jensen, H. J.; Jørgensen, P.; Olsen, J.; Bartlett, R. J.ACESII(a program product of the Quantum Theory Project); University of Florida, Gainesville, FL, 1998.
10.1103/PhysRevA.38.3098 / Phys Rev. A by Becke A. D. (1988)
10.1103/PhysRevB.37.785 / Phys. Rev. B by Lee C. (1988)
10.1063/1.464913 / J. Phys. Chem. by Becke A. D. (1993)
10.1103/PhysRevB.33.8822 / Phys. Rev. B by Perdew J. P. (1986)
10.1103/PhysRev.46.618 / S Phys. Rev. by Møller C. (1934)
10.1063/1.443164 / J. Chem. Phys. by Purvis G. D. (1982)
10.1016/S0009-2614(89)87395-6 / Chem. Phys. Lett. by Raghavachari K. (1989)
10.1063/1.464480 / J. Chem. Phys. by Watts J. D. (1993)
10.1063/1.456153 / J. Chem. Phys. by Dunning T. H. (1989)
10.1080/00268976900100941 / Mol. Phys. by Pulay P. (1969)
Pulay, P.In Modern Theoretical Chemistry; Schaefer, H. F., Ed.; Plenum Press: New York, 1977; Vol. 4, pp 153−185.
{'key': 'jp0212895b00065/jp0212895b00065_1', 'volume-title': 'A New Dimension to Quantum Chemistry:\u2009 Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory', 'author': 'Yamaguchi Y.', 'year': '1994'} / A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory by Yamaguchi Y. (1994)
10.1021/ic00335a033 / Inorg. Chem. by Allen T. A. (1994)
Kuchitsu, K., Ed.Landolt-Börnstein Structure Data of Free PolyatomicMolecules; Springer-Verlang: New York, 1992; II/7 and II/5.
Qvibs: Program to perform vibrational animation of Q-Chem frequency analysis. Woodcock, H. L.http://www.ccqc.uga.edu/∼hlwood/qvibs.html, 2002.
10.1021/jp001061m / J. Phys. Chem. A by Gritsenko O. V. (2000)

Dates

Type	When
Created	22 years, 8 months ago (Dec. 5, 2002, 12:34 a.m.)
Deposited	2 years, 4 months ago (April 2, 2023, 12:16 p.m.)
Indexed	2 weeks, 5 days ago (Aug. 7, 2025, 4:52 a.m.)
Issued	22 years, 9 months ago (Nov. 14, 2002)
Published	22 years, 9 months ago (Nov. 14, 2002)
Published Online	22 years, 9 months ago (Nov. 14, 2002)
Published Print	22 years, 8 months ago (Dec. 1, 2002)

Funders 0

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BibTeX

@article{Woodcock_2002, title={Problematic Energy Differences between Cumulenes and Poly-ynes: Does This Point to a Systematic Improvement of Density Functional Theory?}, volume={106}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/jp0212895}, DOI={10.1021/jp0212895}, number={49}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Woodcock, H. Lee and Schaefer, Henry F. and Schreiner, Peter R.}, year={2002}, month=nov, pages={11923–11931} }

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      "volume-title": "Strain and Its Implications in Organic Chemistry",
      "volume": "273",
      "author": "de Meijere A.",
      "year": "1989"
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      "key": "jp0212895b00007/jp0212895b00007_1",
      "doi-asserted-by": "crossref",
      "first-page": "1529",
      "DOI": "10.1021/ja9532751",
      "volume": "118",
      "author": "Grimme S.",
      "year": "1996",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp0212895b00008/jp0212895b00008_1",
      "doi-asserted-by": "crossref",
      "first-page": "393",
      "DOI": "10.1021/ar50072a001",
      "volume": "6",
      "author": "Breslow R.",
      "year": "1973",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "jp0212895b00009/jp0212895b00009_1",
      "volume-title": "The Molecular Orbital Theory of Organic Chemistry",
      "author": "Dewar M. J. S.",
      "year": "1969"
    },
    {
      "key": "jp0212895b00010/jp0212895b00010_1",
      "first-page": "65",
      "volume": "8",
      "author": "Dewar M. J. S.",
      "year": "1965",
      "journal-title": "Adv. Chem. Phys."
    },
    {
      "key": "jp0212895b00011/jp0212895b00011_1",
      "doi-asserted-by": "crossref",
      "first-page": "1349",
      "DOI": "10.1021/cr990323h",
      "volume": "101",
      "author": "Gomes J. A. N. F.",
      "year": "2001",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "jp0212895b00012/jp0212895b00012_1",
      "doi-asserted-by": "crossref",
      "first-page": "1421",
      "DOI": "10.1021/cr990327m",
      "volume": "101",
      "author": "Katritzky A. R.",
      "year": "2001",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "jp0212895b00013/jp0212895b00013_1",
      "doi-asserted-by": "crossref",
      "first-page": "1385",
      "DOI": "10.1021/cr990326u",
      "volume": "101",
      "author": "Krygowski T. M.",
      "year": "2001",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "jp0212895b00014/jp0212895b00014_1",
      "doi-asserted-by": "crossref",
      "first-page": "1115",
      "DOI": "10.1021/cr0103221",
      "volume": "101",
      "author": "Schleyer P. v. R.",
      "year": "2001",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "jp0212895b00015/jp0212895b00015_1",
      "doi-asserted-by": "crossref",
      "first-page": "3507",
      "DOI": "10.1016/S0040-4020(01)00229-0",
      "volume": "57",
      "author": "Scott L. T.",
      "year": "2001",
      "journal-title": "Tetrahedron"
    },
    {
      "key": "jp0212895b00016/jp0212895b00016_1",
      "doi-asserted-by": "crossref",
      "first-page": "4984",
      "DOI": "10.1021/ja00719a039",
      "volume": "92",
      "author": "Bender C. F.",
      "year": "1970",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp0212895b00017/jp0212895b00017_1",
      "doi-asserted-by": "crossref",
      "first-page": "7221",
      "DOI": "10.1063/1.460205",
      "volume": "94",
      "author": "Pople J. A.",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp0212895b00018/jp0212895b00018_1",
      "doi-asserted-by": "crossref",
      "first-page": "7764",
      "DOI": "10.1063/1.477422",
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      "author": "Pople J. A.",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp0212895b00019/jp0212895b00019_1",
      "doi-asserted-by": "crossref",
      "first-page": "7410",
      "DOI": "10.1063/1.466884",
      "volume": "100",
      "author": "Dunning T. H.",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp0212895b00020/jp0212895b00020_1",
      "doi-asserted-by": "crossref",
      "first-page": "9751",
      "DOI": "10.1063/1.476449",
      "volume": "108",
      "author": "Cs\u00e1szar A. G.",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp0212895b00021/jp0212895b00021_1",
      "doi-asserted-by": "crossref",
      "first-page": "4638",
      "DOI": "10.1063/1.466062",
      "volume": "99",
      "author": "East A. L. L.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp0212895b00022/jp0212895b00022_1",
      "volume-title": "Structures and Conformations of Non-Rigid Molecules",
      "author": "Allen W. D.",
      "year": "1993"
    },
    {
      "key": "jp0212895b00023/jp0212895b00023_1",
      "doi-asserted-by": "crossref",
      "first-page": "1133",
      "DOI": "10.1103/PhysRev.140.A1133",
      "volume": "140",
      "author": "Sham L. J.",
      "year": "1965",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "jp0212895b00024/jp0212895b00024_1",
      "volume-title": "Density-Functional Theory of Atoms and Molecules",
      "author": "Yang W.",
      "year": "1989"
    },
    {
      "key": "jp0212895b00025/jp0212895b00025_1",
      "doi-asserted-by": "crossref",
      "DOI": "10.1002/3527600043",
      "volume-title": "A Chemist's Guide to Density Functional Theory",
      "author": "Koch W.",
      "year": "2001",
      "edition": "2"
    },
    {
      "key": "jp0212895b00026/jp0212895b00026_1",
      "doi-asserted-by": "crossref",
      "first-page": "141",
      "DOI": "10.1063/1.474610",
      "volume": "107",
      "author": "Ignatyev I. S.",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp0212895b00027/jp0212895b00027_1",
      "doi-asserted-by": "crossref",
      "first-page": "955",
      "DOI": "10.1080/00268970050032800",
      "volume": "98",
      "author": "Xie Y.",
      "year": "2000",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "jp0212895b00028/jp0212895b00028_1",
      "doi-asserted-by": "crossref",
      "first-page": "10788",
      "DOI": "10.1021/ja991429x",
      "volume": "121",
      "author": "King R. A.",
      "year": "1999",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp0212895b00029/jp0212895b00029_1",
      "doi-asserted-by": "crossref",
      "first-page": "3322",
      "DOI": "10.1063/1.447994",
      "volume": "81",
      "author": "Rohlfing E. A.",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp0212895b00030/jp0212895b00030_1",
      "doi-asserted-by": "crossref",
      "first-page": "56",
      "DOI": "10.1038/354056a0",
      "volume": "354",
      "author": "Iijima S.",
      "year": "1991",
      "journal-title": "Nature"
    },
    {
      "key": "jp0212895b00031/jp0212895b00031_1",
      "doi-asserted-by": "crossref",
      "first-page": "474",
      "DOI": "10.1038/386474a0",
      "volume": "386",
      "author": "Tans S. J.",
      "year": "1997",
      "journal-title": "Nature"
    },
    {
      "key": "jp0212895b00032/jp0212895b00032_1",
      "doi-asserted-by": "crossref",
      "first-page": "750",
      "DOI": "10.1021/ja00081a041",
      "volume": "116",
      "author": "Hutter J.",
      "year": "1994",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp0212895b00033/jp0212895b00033_1",
      "doi-asserted-by": "crossref",
      "first-page": "357",
      "DOI": "10.1016/0009-2614(93)85650-D",
      "volume": "214",
      "author": "Raghavachari K.",
      "year": "1993",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "jp0212895b00034/jp0212895b00034_1",
      "doi-asserted-by": "crossref",
      "first-page": "328",
      "DOI": "10.1038/331328a0",
      "volume": "331",
      "author": "Kroto H. W.",
      "year": "1988",
      "journal-title": "Nature"
    },
    {
      "key": "jp0212895b00035/jp0212895b00035_1",
      "doi-asserted-by": "crossref",
      "first-page": "529",
      "DOI": "10.1038/329529a0",
      "volume": "329",
      "author": "Kroto H. W.",
      "year": "1987",
      "journal-title": "Nature"
    },
    {
      "key": "jp0212895b00036/jp0212895b00036_1",
      "doi-asserted-by": "crossref",
      "first-page": "261",
      "DOI": "10.1029/95JA02835",
      "volume": "101",
      "author": "Rodrigo R. J.",
      "year": "1996",
      "journal-title": "J. Geophys. Res."
    },
    {
      "key": "jp0212895b00037/jp0212895b00037_1",
      "doi-asserted-by": "crossref",
      "first-page": "2",
      "DOI": "10.1006/icar.1995.1002",
      "volume": "113",
      "author": "McKay C. P.",
      "year": "1995",
      "journal-title": "Icarus"
    },
    {
      "key": "jp0212895b00038/jp0212895b00038_1",
      "doi-asserted-by": "crossref",
      "first-page": "465",
      "DOI": "10.1086/190963",
      "volume": "55",
      "author": "Pinto J. P.",
      "year": "1984",
      "journal-title": "Astrophys. J. Suppl."
    },
    {
      "key": "jp0212895b00039/jp0212895b00039_1",
      "doi-asserted-by": "crossref",
      "first-page": "468",
      "DOI": "10.1016/0019-1035(87)90186-2",
      "volume": "72",
      "author": "Yung Y. L.",
      "year": "1987",
      "journal-title": "Icarus"
    },
    {
      "key": "jp0212895b00040/jp0212895b00040_1",
      "first-page": "10",
      "volume": "10",
      "author": "Lunine J. I.",
      "year": "1997",
      "journal-title": "Mercury"
    },
    {
      "key": "jp0212895b00041/jp0212895b00041_1",
      "first-page": "39",
      "volume": "20",
      "author": "Brunston P.",
      "year": "1994",
      "journal-title": "J. Biol. Phys."
    },
    {
      "key": "jp0212895b00042/jp0212895b00042_1",
      "doi-asserted-by": "crossref",
      "first-page": "1932",
      "DOI": "10.1126/science.274.5294.1932-a",
      "volume": "274",
      "author": "Kass D. M.",
      "year": "1996",
      "journal-title": "Science"
    },
    {
      "key": "jp0212895b00043/jp0212895b00043_1",
      "doi-asserted-by": "crossref",
      "first-page": "411",
      "DOI": "10.1007/BF00644587",
      "volume": "128",
      "author": "Trinajstic N.",
      "year": "1986",
      "journal-title": "Astrophys. Space Sci."
    },
    {
      "key": "jp0212895b00044/jp0212895b00044_1",
      "doi-asserted-by": "crossref",
      "first-page": "532",
      "DOI": "10.1086/175017",
      "volume": "437",
      "author": "Arnau A.",
      "year": "1994",
      "journal-title": "Astrophys. J."
    },
    {
      "key": "jp0212895b00045/jp0212895b00045_1",
      "doi-asserted-by": "crossref",
      "first-page": "1663",
      "DOI": "10.1063/1.476741",
      "volume": "109",
      "author": "Ochsenfeld C.",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp0212895b00046/jp0212895b00046_1",
      "doi-asserted-by": "crossref",
      "first-page": "3048",
      "DOI": "10.1021/jp994340m",
      "volume": "104",
      "author": "Feller D.",
      "year": "2000",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp0212895b00047/jp0212895b00047_1",
      "volume-title": "Thermodynamic Data and Structures of Organic Compounds",
      "volume": "1",
      "author": "Pedley J. B.",
      "year": "1994"
    },
    {
      "key": "jp0212895b00048/jp0212895b00048_1",
      "doi-asserted-by": "crossref",
      "first-page": "10404",
      "DOI": "10.1021/jp982862g",
      "volume": "102",
      "author": "Kafafi S. A.",
      "year": "1998",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp0212895b00049/jp0212895b00049_1",
      "doi-asserted-by": "crossref",
      "first-page": "1873",
      "DOI": "10.1021/ja00006a001",
      "volume": "113",
      "author": "Liang C.",
      "year": "1991",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp0212895b00050/jp0212895b00050_1",
      "doi-asserted-by": "crossref",
      "first-page": "2452",
      "DOI": "10.1021/ja00007a016",
      "volume": "113",
      "author": "Liang C.",
      "year": "1991",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp0212895b00051/jp0212895b00051_1",
      "doi-asserted-by": "crossref",
      "first-page": "5303",
      "DOI": "10.1021/ja00252a002",
      "volume": "109",
      "author": "Trinquier G.",
      "year": "1987",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp0212895b00052/jp0212895b00052_1",
      "doi-asserted-by": "crossref",
      "first-page": "1532",
      "DOI": "10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W",
      "volume": "21",
      "author": "Kong J.",
      "year": "2000",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp0212895b00053/jp0212895b00053_1",
      "unstructured": "Stanton, J. F.; Gauss, J.; Watts, J. B.; Nooijen, M.; Oliphant, N.; Perera, S. A.; Szalay, P. G.; Lauderdale, W. J.; Kucharski, S. A.; Gwaltney, S. R.; Beck, S.; Balkov\u00e1, A.; Bernholdt, D. E.; Baeck, K. K.; Rozyczko, P.; Sekino, H.; Hober, C.; Alml\u00f6f, J.; Taylor, P. R.; Helgaker, T.; Jensen, H. J.; J\u00f8rgensen, P.; Olsen, J.; Bartlett, R. J.ACESII(a program product of the Quantum Theory Project); University of Florida, Gainesville, FL, 1998."
    },
    {
      "key": "jp0212895b00054/jp0212895b00054_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": "jp0212895b00055/jp0212895b00055_1",
      "doi-asserted-by": "crossref",
      "first-page": "785",
      "DOI": "10.1103/PhysRevB.37.785",
      "volume": "37",
      "author": "Lee C.",
      "year": "1988",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp0212895b00056/jp0212895b00056_1",
      "doi-asserted-by": "crossref",
      "first-page": "5648",
      "DOI": "10.1063/1.464913",
      "volume": "98",
      "author": "Becke A. D.",
      "year": "1993",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp0212895b00057/jp0212895b00057_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": "jp0212895b00058/jp0212895b00058_1",
      "doi-asserted-by": "crossref",
      "first-page": "618",
      "DOI": "10.1103/PhysRev.46.618",
      "volume": "46",
      "author": "M\u00f8ller C.",
      "year": "1934",
      "journal-title": "S Phys. Rev."
    },
    {
      "key": "jp0212895b00059/jp0212895b00059_1",
      "doi-asserted-by": "crossref",
      "first-page": "1910",
      "DOI": "10.1063/1.443164",
      "volume": "76",
      "author": "Purvis G. D.",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp0212895b00060/jp0212895b00060_1",
      "doi-asserted-by": "crossref",
      "first-page": "479",
      "DOI": "10.1016/S0009-2614(89)87395-6",
      "volume": "157",
      "author": "Raghavachari K.",
      "year": "1989",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "jp0212895b00061/jp0212895b00061_1",
      "doi-asserted-by": "crossref",
      "first-page": "8718",
      "DOI": "10.1063/1.464480",
      "volume": "98",
      "author": "Watts J. D.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp0212895b00062/jp0212895b00062_1",
      "doi-asserted-by": "crossref",
      "first-page": "1007",
      "DOI": "10.1063/1.456153",
      "volume": "90",
      "author": "Dunning T. H.",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp0212895b00063/jp0212895b00063_1",
      "doi-asserted-by": "crossref",
      "first-page": "197",
      "DOI": "10.1080/00268976900100941",
      "volume": "17",
      "author": "Pulay P.",
      "year": "1969",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "jp0212895b00064/jp0212895b00064_1",
      "unstructured": "Pulay, P.In Modern Theoretical Chemistry; Schaefer, H. F., Ed.; Plenum Press:\u2009 New York, 1977; Vol. 4, pp 153\u2212185."
    },
    {
      "key": "jp0212895b00065/jp0212895b00065_1",
      "volume-title": "A New Dimension to Quantum Chemistry:\u2009 Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory",
      "author": "Yamaguchi Y.",
      "year": "1994"
    },
    {
      "key": "jp0212895b00066/jp0212895b00066_1",
      "doi-asserted-by": "crossref",
      "first-page": "1930",
      "DOI": "10.1021/ic00335a033",
      "volume": "29",
      "author": "Allen T. A.",
      "year": "1994",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "jp0212895b00067/jp0212895b00067_1",
      "unstructured": "Kuchitsu, K., Ed.Landolt-B\u00f6rnstein Structure Data of Free PolyatomicMolecules; Springer-Verlang:\u2009 New York, 1992; II/7 and II/5."
    },
    {
      "key": "jp0212895b00068/jp0212895b00068_1",
      "unstructured": "Qvibs: Program to perform vibrational animation of Q-Chem frequency analysis. Woodcock, H. L.http://www.ccqc.uga.edu/\u223chlwood/qvibs.html, 2002."
    },
    {
      "key": "jp0212895b00069/jp0212895b00069_1",
      "doi-asserted-by": "crossref",
      "first-page": "8558",
      "DOI": "10.1021/jp001061m",
      "volume": "104",
      "author": "Gritsenko O. V.",
      "year": "2000",
      "journal-title": "J. Phys. Chem. A"
    }
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