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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 | -449.4846114 | -449.8007375 | 0.3161260 | 0.0000000 | 449.8007375 | ||||||
| cm-1 | 553.0 | 458.6 | 94.3 | ||||||||
| eV | -12231.098 | 0.069 | -12231.030 | -12239.701 | 0.057 | -12239.644 | 8.602 | 0.012 | 8.614 | 0.000 | 12239.701 |