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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 | -15.4538960 | -15.8719533 | 0.4180573 | 0.0000000 | 15.8719533 | ||||||
cm-1 | 1848.3 | 2746.4 | -898.1 | ||||||||
eV | -420.522 | 0.229 | -420.293 | -431.898 | 0.341 | -431.557 | 11.376 | -0.111 | 11.265 | 0.000 | 431.898 |