Reference Label | Details |
---|---|
Ruscic 1991 | B. Ruscic and J. Berkowitz, J. Chem. Phys. 95, 4033-4039 (1991) Photoionization Mass Spectrometric Studies of the Isomeric Transient Species CD2OH and CD3O |
note CH3O | Ruscic 1991 reports IE(CD3O) = 10.726 +- 0.008 eV. G3B3 calculations for CH3O, CD3O, CH3O+, and CD3O+ (Ruscic G3B3LYP) give (scaled by 0.96) ZPE(CH3O) - ZPE(CD3O) = 1912 cm-1 and ZPE(CH3O+) - ZPE(CD3O+) = 1733 cm-1, suggesting that IE(CD3O) - IE(CH3O) = 179 cm-1 = 0.022 eV. Hence, IE(CH3O) = 10.704 +- 0.010 eV. |