Reference Label | Details |
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Ruscic G3X | G3X calculations; B3LYP/6-31G(2df,p) frequencies are scaled by 0.9854/0.9806*0.9614 = 0.9661 (see Scott 1996 and Curtiss 2001 G3X; Curtiss zpe factor: 0.9854, Scott 1996 B3LYP/6-31G(d) zpe factor: 0.9806, fundamental factor: 0.9614) |
Hemberger 2020 | P. Hemberger, Z. Pan, A. Bodi, J. A. van Bokhoven, T. K. Ormond, G. B. Ellison, N. Genossar, and J. H. Baraban, ChemPhysChem 21, 2217-2222 (2020) The Threshold Photoelectron Spectrum of Fulvenone: A Reactive Ketene Derivative in Lignin Valorization |