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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 | -628.5459777 | -628.8998946 | 0.3539169 | 0.0000000 | 628.8998946 | ||||||
| cm-1 | 236.9 | 339.2 | -102.2 | ||||||||
| eV | -17103.606 | 0.029 | -17103.576 | -17113.236 | 0.042 | -17113.194 | 9.631 | -0.013 | 9.618 | 0.000 | 17113.236 |