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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 | -398.5150913 | -398.8887367 | 0.3736455 | 0.0000000 | 398.8887367 | ||||||
| cm-1 | 3085.8 | 3214.8 | -129.0 | ||||||||
| eV | -10844.147 | 0.383 | -10843.765 | -10854.315 | 0.399 | -10853.916 | 10.167 | -0.016 | 10.151 | 0.000 | 10854.315 |