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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 | -76.1740174 | -76.5824252 | 0.4084077 | 0.0000000 | 76.5824252 | ||||||
cm-1 | 5247.0 | 5422.2 | -175.2 | ||||||||
eV | -2072.800 | 0.651 | -2072.150 | -2083.914 | 0.672 | -2083.242 | 11.113 | -0.022 | 11.092 | 0.000 | 2083.914 |