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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 | -896.8398743 | -897.2147898 | 0.3749155 | 0.0000000 | 897.2147898 | ||||||
cm-1 | 3653.4 | 3180.6 | 472.8 | ||||||||
eV | -24404.254 | 0.453 | -24403.801 | -24414.456 | 0.394 | -24414.062 | 10.202 | 0.059 | 10.261 | 0.000 | 24414.456 |