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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 | -958.7014831 | -958.9904117 | 0.2889286 | 0.0000000 | 958.9904117 | ||||||
cm-1 | 3660.7 | 3296.2 | 364.5 | ||||||||
eV | -26087.594 | 0.454 | -26087.140 | -26095.456 | 0.409 | -26095.048 | 7.862 | 0.045 | 7.907 | 0.000 | 26095.456 |