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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 | -99.2787010 | -99.7536688 | 0.4749678 | 0.0000000 | 99.7536688 | ||||||
cm-1 | 909.5 | 945.7 | -36.2 | ||||||||
eV | -2701.511 | 0.113 | -2701.398 | -2714.435 | 0.117 | -2714.318 | 12.925 | -0.004 | 12.920 | 0.000 | 2714.435 |