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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 | -128.3662583 | -128.6868327 | 0.3205744 | 0.0000000 | 128.6868327 | ||||||
cm-1 | 2491.8 | 2760.8 | -269.0 | ||||||||
eV | -3493.024 | 0.309 | -3492.715 | -3501.747 | 0.342 | -3501.405 | 8.723 | -0.033 | 8.690 | 0.000 | 3501.747 |