XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for for C2H5 (Ethyl radical)
MP2/3-21G
Cation | Neutral | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total |
Hartrees | -78.0337111 | -78.3281674 | 0.2944563 | ||||||
cm-1 | 12776.6 | 12840.4 | -63.8 | ||||||
eV | -2123.405 | 1.584 | -2121.821 | -2131.418 | 1.592 | -2129.826 | 8.013 | -0.008 | 8.005 |