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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 | -138.4530329 | -138.7704676 | 0.3174348 | 0.0000000 | 138.7704676 | ||||||
cm-1 | 5779.9 | 5287.6 | 492.3 | ||||||||
eV | -3767.499 | 0.717 | -3766.782 | -3776.136 | 0.656 | -3775.481 | 8.638 | 0.061 | 8.699 | 0.000 | 3776.136 |