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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 | -2234.9858062 | -2235.3402151 | 0.3544089 | 0.0000000 | 2235.3402151 | ||||||
| cm-1 | 4631.7 | 4672.8 | -41.1 | ||||||||
| eV | -60817.057 | 0.574 | -60816.482 | -60826.701 | 0.579 | -60826.121 | 9.644 | -0.005 | 9.639 | 0.000 | 60826.701 |