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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 | -323.8064478 | -323.9721193 | 0.1656714 | 0.0000000 | 323.9721193 | ||||||
cm-1 | 55.5 | 76.2 | -20.8 | ||||||||
eV | -8811.222 | 0.007 | -8811.215 | -8815.730 | 0.009 | -8815.720 | 4.508 | -0.003 | 4.506 | 0.000 | 8815.730 |