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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 | -897.1007000 | -897.4571795 | 0.3564795 | 0.0000000 | 897.4571795 | ||||||
cm-1 | 3796.9 | 3206.6 | 590.3 | ||||||||
eV | -24411.352 | 0.471 | -24410.881 | -24421.052 | 0.398 | -24420.654 | 9.700 | 0.073 | 9.773 | 0.000 | 24421.052 |