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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 | -137.5527654 | -137.8633760 | 0.3106107 | 0.0000000 | 137.8633760 | ||||||
cm-1 | 5773.3 | 5357.4 | 415.9 | ||||||||
eV | -3743.001 | 0.716 | -3742.285 | -3751.453 | 0.664 | -3750.789 | 8.452 | 0.052 | 8.504 | 0.000 | 3751.453 |