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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 | -622.1738611 | -622.6461245 | 0.4722634 | 0.0000000 | 622.6461245 | ||||||
cm-1 | 3267.0 | 2605.0 | 662.0 | ||||||||
eV | -16930.212 | 0.405 | -16929.807 | -16943.063 | 0.323 | -16942.740 | 12.851 | 0.082 | 12.933 | 0.000 | 16943.063 |