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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 | -151.0598418 | -151.4486447 | 0.3888029 | 0.0000000 | 151.4486447 | ||||||
| cm-1 | 5717.7 | 5703.6 | 14.0 | ||||||||
| eV | -4110.547 | 0.709 | -4109.838 | -4121.127 | 0.707 | -4120.420 | 10.580 | 0.002 | 10.582 | 0.000 | 4121.127 |