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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 | -15.4224124 | -15.8482582 | 0.4258458 | 0.0000000 | 15.8482582 | ||||||
cm-1 | 1974.9 | 2704.6 | -729.7 | ||||||||
eV | -419.665 | 0.245 | -419.420 | -431.253 | 0.335 | -430.918 | 11.588 | -0.090 | 11.497 | 0.000 | 431.253 |