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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 | -56.8768822 | -57.0164066 | 0.1395244 | 0.0000000 | 57.0164066 | ||||||
cm-1 | 10668.1 | 8351.2 | 2316.9 | ||||||||
eV | -1547.699 | 1.323 | -1546.376 | -1551.495 | 1.035 | -1550.460 | 3.797 | 0.287 | 4.084 | 0.000 | 1551.495 |