| Reference Label | Details |
|---|---|
| Ruscic G3B3 | G3B3LYP calculation; B3LYP/6-31G(d) frequencies are scaled by 0.9614 (see Scott 1996) |
| Ruscic CBS-n | CBS-Q, CBS-QB3, CBS-APNO calculations |
| 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) |
| McAnoy 2002 | A. M. McAnoy, S. Dua, D. Schröder, J. H. Bowie, and H. Schwarz, J. Chem. Soc. Perkin Trans. II 1647-1652 (2002) The Formation of Neutral CCC and its Radical Cation from the CCC Radical Anion in the Gas Phase. A Joint Experimental and Theoretical Study |