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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 | -513.4768126 | -513.8910114 | 0.4141987 | 0.0000000 | 513.8910114 | ||||||
| cm-1 | 292.0 | 364.4 | -72.4 | ||||||||
| eV | -13972.415 | 0.036 | -13972.378 | -13983.686 | 0.045 | -13983.640 | 11.271 | -0.009 | 11.262 | 0.000 | 13983.686 |