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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 | -15.4091690 | -15.8351524 | 0.4259835 | 0.0000000 | 15.8351524 | ||||||
cm-1 | 1807.5 | 2778.9 | -971.4 | ||||||||
eV | -419.305 | 0.224 | -419.081 | -430.896 | 0.345 | -430.552 | 11.592 | -0.120 | 11.471 | 0.000 | 430.896 |