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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 | -499.2794321 | -499.6974969 | 0.4180647 | 0.0000000 | 499.6974969 | ||||||
| cm-1 | 7734.5 | 8428.2 | -693.6 | ||||||||
| eV | -13586.084 | 0.959 | -13585.125 | -13597.460 | 1.045 | -13596.415 | 11.376 | -0.086 | 11.290 | 0.000 | 13597.460 |