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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 | -15.4722654 | -15.8963119 | 0.4240465 | 0.0000000 | 15.8963119 | ||||||
cm-1 | 1754.1 | 2782.0 | -1028.0 | ||||||||
eV | -421.022 | 0.217 | -420.804 | -432.561 | 0.345 | -432.216 | 11.539 | -0.127 | 11.411 | 0.000 | 432.561 |