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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 | -114.4806898 | -114.7439169 | 0.2632271 | 0.0000000 | 114.7439169 | ||||||
| cm-1 | 8595.0 | 7951.9 | 643.1 | ||||||||
| eV | -3115.178 | 1.066 | -3114.112 | -3122.341 | 0.986 | -3121.355 | 7.163 | 0.080 | 7.243 | 0.000 | 3122.341 |