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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 | -639.2958031 | -639.6369826 | 0.3411795 | 0.0000000 | 639.6369826 | ||||||
| cm-1 | 309.5 | 302.5 | 7.0 | ||||||||
| eV | -17396.123 | 0.038 | -17396.085 | -17405.407 | 0.037 | -17405.370 | 9.284 | 0.001 | 9.285 | 0.000 | 17405.407 |