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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 | -98.4898920 | -98.9208682 | 0.4309762 | 0.0000000 | 98.9208682 | ||||||
| cm-1 | 1417.6 | 1736.3 | -318.7 | ||||||||
| eV | -2680.046 | 0.176 | -2679.871 | -2691.774 | 0.215 | -2691.558 | 11.727 | -0.040 | 11.688 | 0.000 | 2691.774 |