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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 | -393.4833663 | -393.7102771 | 0.2269108 | 0.0000000 | 393.7102771 | ||||||
| cm-1 | 1228.9 | 1319.6 | -90.7 | ||||||||
| eV | -10707.227 | 0.152 | -10707.075 | -10713.401 | 0.164 | -10713.238 | 6.175 | -0.011 | 6.163 | 0.000 | 10713.401 |