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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 | -640.3023750 | -640.6516627 | 0.3492877 | 0.0000000 | 640.6516627 | ||||||
| cm-1 | 299.6 | 295.4 | 4.3 | ||||||||
| eV | -17423.514 | 0.037 | -17423.477 | -17433.018 | 0.037 | -17432.982 | 9.505 | 0.001 | 9.505 | 0.000 | 17433.018 |