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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -2235.9246818 | -2236.2784655 | 0.3537837 | 0.0000000 | 2236.2784655 | ||||||
| cm-1 | 4825.3 | 4865.9 | -40.6 | ||||||||
| eV | -60842.605 | 0.598 | -60842.007 | -60852.232 | 0.603 | -60851.628 | 9.627 | -0.005 | 9.622 | 0.000 | 60852.232 |