Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 107, Issue 49, Pages 10631-10636Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp034966j
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The predictive reliability of calculations of the excitation energies, geometries, and vibration frequencies for the lower singlet states of NCCCCN is tested by similar calculations on well-characterized states of HCCCCH, HCCCN, NCCN, HCCCCCCH, and HCCCCCN. Their performance encourages confidence in the predictions for the so far unanalyzed first singlet transition of NCCCCN.
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