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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 | -460.3475776 | -460.8104130 | 0.4628354 | 0.0000000 | 460.8104130 | ||||||
cm-1 | 1295.3 | 1418.6 | -123.2 | ||||||||
eV | -12526.695 | 0.161 | -12526.534 | -12539.289 | 0.176 | -12539.113 | 12.594 | -0.015 | 12.579 | 0.000 | 12539.289 |