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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 | -205.1202580 | -205.5162223 | 0.3959643 | 0.0000000 | 205.5162223 | ||||||
cm-1 | 4427.0 | 4360.4 | 66.6 | ||||||||
eV | -5581.606 | 0.549 | -5581.057 | -5592.381 | 0.541 | -5591.840 | 10.775 | 0.008 | 10.783 | 0.000 | 5592.381 |