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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 | -212.6972009 | -213.0413957 | 0.3441948 | 0.0000000 | 213.0413957 | ||||||
| cm-1 | 2346.4 | 1767.7 | 578.8 | ||||||||
| eV | -5787.785 | 0.291 | -5787.494 | -5797.151 | 0.219 | -5796.932 | 9.366 | 0.072 | 9.438 | 0.000 | 5797.151 |