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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 | -2548.7326080 | -2549.1469842 | 0.4143761 | 0.0000000 | 2549.1469842 | ||||||
| cm-1 | 1257.3 | 1052.5 | 204.8 | ||||||||
| eV | -69354.541 | 0.156 | -69354.385 | -69365.817 | 0.130 | -69365.687 | 11.276 | 0.025 | 11.301 | 0.000 | 69365.817 |