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Volumn 119, Issue 44, 1997, Pages 10838-10845

Structures and stabilities of C5H2 isomers: Quantum chemical studies

Author keywords

[No Author keywords available]

Indexed keywords

HYDROCARBON;

EID: 0030771666     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja971412j     Document Type: Article
Times cited : (70)

References (54)
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    • Given the cumbersome nature of the systematic name for isomer 8, a trivial name may be appropriate. To this end, we suggest "eiffelene", a name that reflects the structural similarity between this species and a prominent European landmark.
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    • For recent reviews of coupled-cluster theory that emphasize its application to chemistry, see: (a) Bartlett, R. J.; Stanton, J. F. Rev. Comput. Chem. 1994, 5, 65. (b) Lee, T. J.; Scuseria, G. E. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Langhoff, S. R., Ed.; Kluwer: Dordrecht, 1995; p 47. (c) Gauss, J. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Ed.; Wiley: New York, 1997; in press.
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    • The TZ2P basis for C and H comprises the 5s3p and 3s contracted sets of Dunning [Dunning, T. H. J. Chem. Phys. 1971, 55, 716] augmented by polarization functions described in the following: Gauss, J.; Stanton, J. F.; Bartlett, R. J. J. Chem. Phys. 1992, 97, 7825.
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    • The TZ2P basis for C and H comprises the 5s3p and 3s contracted sets of Dunning [Dunning, T. H. J. Chem. Phys. 1971, 55, 716] augmented by polarization functions described in the following: Gauss, J.; Stanton, J. F.; Bartlett, R. J. J. Chem. Phys. 1992, 97, 7825.
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