Reference Label Details
Ruscic G3B3G3B3LYP calculation; B3LYP/6-31G(d) frequencies are scaled by 0.9614 (see Scott 1996)
est uncestimated uncertainty
Girard 2003Y. Girard and P. Chaquin, J. Phys. Chem. A 107, 10462-10470 (2003)
Addition Reactions of 1D and 3P Atomic Oxygen with Acetylene. Potential Energy Surfaces and Stability of the Primary Products. Is Oxirene Only a Triplet Molecule? A Theoretical Study