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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 | -15.3984235 | -15.8191258 | 0.4207023 | 0.0000000 | 15.8191258 | ||||||
cm-1 | 1722.4 | 2764.0 | -1041.6 | ||||||||
eV | -419.012 | 0.214 | -418.799 | -430.460 | 0.343 | -430.118 | 11.448 | -0.129 | 11.319 | 0.000 | 430.460 |