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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 | -112.7946999 | -113.3086323 | 0.5139324 | 0.0000000 | 113.3086323 | ||||||
| cm-1 | 1124.5 | 1075.9 | 48.6 | ||||||||
| eV | -3069.300 | 0.139 | -3069.160 | -3083.285 | 0.133 | -3083.151 | 13.985 | 0.006 | 13.991 | 0.000 | 3083.285 |