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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 | -148.4004854 | -148.7147045 | 0.3142191 | 0.0000000 | 148.7147045 | ||||||
| cm-1 | 2602.1 | 2816.6 | -214.5 | ||||||||
| eV | -4038.183 | 0.323 | -4037.860 | -4046.733 | 0.349 | -4046.384 | 8.550 | -0.027 | 8.524 | 0.000 | 4046.733 |