| Reference Label | Details |
|---|---|
| Ruscic W1RO | W1RO calculation |
| Ruscic G4 | G4 calculation |
| 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) |
| Janoschek 2004 | R. Janoschek and M. J. Rossi, Int. J. Chem. Kinet. 36, 661-686 (2004) Thermochemical Properties from G3MP2B3 Calculations, Set-2: Free Radicals with Special Consideration of CH2=CH-C=CH2, cyclo-C5H5, CH2OOH, HO-CO, and HC(O)O |
| Cooksy 1998 | A. L. Cooksy, J. Phys. Chem. A 102, 50935099 (1998) Relocalization in Floppy Free Radicals: Ab initio Calculations of the C3H3O Isomers |