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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -497.7937286 | -498.1130962 | 0.3193676 | 0.0000000 | 498.1130962 | ||||||
cm-1 | 546.8 | 400.8 | 146.0 | ||||||||
eV | -13545.656 | 0.068 | -13545.588 | -13554.347 | 0.050 | -13554.297 | 8.690 | 0.018 | 8.709 | 0.000 | 13554.347 |