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An early study of methylenecyclopropane using CNDO/CI has been reported by: Sieiro, C.; Ponce, C. An. Quim. 1976, 72, 201. The spectrum of methylenecyclobutane was reported by: Loeffler, B. B.; Eberlin, E.; Pickett, L. W. J. Chem. Phys. 1958, 28, 345. The spectra of some of these compounds have been reported in theses: Ellison, G. B. Ph.D. Thesis, Yale, 1974. Lee, A. T.-H. Ph.D. Thesis, UCLA, 1968. Demeo, D. A. Ph.D. Thesis, UCLA, 1969. Some of these data have been summarized in ref 1.
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An early study of methylenecyclopropane using CNDO/CI has been reported by: Sieiro, C.; Ponce, C. An. Quim. 1976, 72, 201. The spectrum of methylenecyclobutane was reported by: Loeffler, B. B.; Eberlin, E.; Pickett, L. W. J. Chem. Phys. 1958, 28, 345. The spectra of some of these compounds have been reported in theses: Ellison, G. B. Ph.D. Thesis, Yale, 1974. Lee, A. T.-H. Ph.D. Thesis, UCLA, 1968. Demeo, D. A. Ph.D. Thesis, UCLA, 1969. Some of these data have been summarized in ref 1.
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An early study of methylenecyclopropane using CNDO/CI has been reported by: Sieiro, C.; Ponce, C. An. Quim. 1976, 72, 201. The spectrum of methylenecyclobutane was reported by: Loeffler, B. B.; Eberlin, E.; Pickett, L. W. J. Chem. Phys. 1958, 28, 345. The spectra of some of these compounds have been reported in theses: Ellison, G. B. Ph.D. Thesis, Yale, 1974. Lee, A. T.-H. Ph.D. Thesis, UCLA, 1968. Demeo, D. A. Ph.D. Thesis, UCLA, 1969. Some of these data have been summarized in ref 1.
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Ellison, G.B.1
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Ph.D. Thesis, UCLA
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An early study of methylenecyclopropane using CNDO/CI has been reported by: Sieiro, C.; Ponce, C. An. Quim. 1976, 72, 201. The spectrum of methylenecyclobutane was reported by: Loeffler, B. B.; Eberlin, E.; Pickett, L. W. J. Chem. Phys. 1958, 28, 345. The spectra of some of these compounds have been reported in theses: Ellison, G. B. Ph.D. Thesis, Yale, 1974. Lee, A. T.-H. Ph.D. Thesis, UCLA, 1968. Demeo, D. A. Ph.D. Thesis, UCLA, 1969. Some of these data have been summarized in ref 1.
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Lee, A.T.-H.1
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An early study of methylenecyclopropane using CNDO/CI has been reported by: Sieiro, C.; Ponce, C. An. Quim. 1976, 72, 201. The spectrum of methylenecyclobutane was reported by: Loeffler, B. B.; Eberlin, E.; Pickett, L. W. J. Chem. Phys. 1958, 28, 345. The spectra of some of these compounds have been reported in theses: Ellison, G. B. Ph.D. Thesis, Yale, 1974. Lee, A. T.-H. Ph.D. Thesis, UCLA, 1968. Demeo, D. A. Ph.D. Thesis, UCLA, 1969. Some of these data have been summarized in ref 1.
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Stanton, J. F.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 7029. Bartlett, R. J.; Stanton, J. F. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1994; Vol. 5, p 65.
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Wiberg, K. B.; Hadad, C. M.; Foresman, J. B.; Chupka, W. A. J. Phys. Chem. 1992, 96, 10756. They are derived from the standard 6-311++G** basis set by adding: C 0 sp 11.00 0.014600 1.01.0 sp 11.00 0.0048671.01.0 **** H 0 s 1. 0.012000 1.0 s 1.0 0.0040001.0 **** This gives the (3+,3+) set. The (2+,2+) set uses only the first of these coefficients.
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TDDFT using either B3LYP or B3P86 is much less successful then EOM-CCSD in reproducing the observed transitions. Of the simple methods, CIS was found to be the more successful in reproducing the experiments. The results for different levels of theory are compared in Figure S1 in the Supporting Information. Whereas CIS frequently gives fairly good estimates of the lower energy transitions for alkenes, it should be noted that this is not the case with carbonyl compound where TDDFT is more successful (Wiberg, K. B.; Stratman, R. E.; Frisch, M. J. Chem. Phys. Lett. 1998, 297, 60).
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