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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 | -90.0827247 | -90.2957826 | 0.2130579 | 0.0000000 | 90.2957826 | ||||||
cm-1 | 735.2 | 1017.3 | -282.1 | ||||||||
eV | -2451.276 | 0.091 | -2451.184 | -2457.073 | 0.126 | -2456.947 | 5.798 | -0.035 | 5.763 | 0.000 | 2457.073 |