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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 | -139.2564702 | -139.7086802 | 0.4522100 | 0.0000000 | 139.7086802 | ||||||
| cm-1 | 6989.2 | 8240.1 | -1250.9 | ||||||||
| eV | -3789.361 | 0.867 | -3788.495 | -3801.667 | 1.022 | -3800.645 | 12.305 | -0.155 | 12.150 | 0.000 | 3801.667 |