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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 | -29.9307298 | -30.1813102 | 0.2505804 | 0.0000000 | 30.1813102 | ||||||
cm-1 | 15162.7 | 14588.0 | 574.7 | ||||||||
eV | -814.457 | 1.880 | -812.577 | -821.275 | 1.809 | -819.467 | 6.819 | 0.071 | 6.890 | 0.000 | 821.275 |