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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 | -30.1446043 | -30.4563664 | 0.3117621 | 0.0000000 | 30.4563664 | ||||||
cm-1 | 5763.9 | 5284.7 | 479.3 | ||||||||
eV | -820.276 | 0.715 | -819.562 | -828.760 | 0.655 | -828.105 | 8.483 | 0.059 | 8.543 | 0.000 | 828.760 |