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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 | -138.3625689 | -138.6758389 | 0.3132700 | 0.0000000 | 138.6758389 | ||||||
cm-1 | 5699.7 | 5240.8 | 458.8 | ||||||||
eV | -3765.037 | 0.707 | -3764.330 | -3773.561 | 0.650 | -3772.912 | 8.525 | 0.057 | 8.581 | 0.000 | 3773.561 |