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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 | -136.8461672 | -137.1085548 | 0.2623876 | 0.0000000 | 137.1085548 | ||||||
cm-1 | 5243.8 | 5167.7 | 76.1 | ||||||||
eV | -3723.774 | 0.650 | -3723.123 | -3730.914 | 0.641 | -3730.273 | 7.140 | 0.009 | 7.149 | 0.000 | 3730.914 |