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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 | -622.2663541 | -622.5952834 | 0.3289293 | 0.0000000 | 622.5952834 | ||||||
| cm-1 | 70.8 | 160.3 | -89.5 | ||||||||
| eV | -16932.729 | 0.009 | -16932.720 | -16941.679 | 0.020 | -16941.659 | 8.951 | -0.011 | 8.940 | 0.000 | 16941.679 |