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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 | -10.3343729 | -10.6168912 | 0.2825183 | 0.0000000 | 10.6168912 | ||||||
cm-1 | 673.6 | 867.6 | -194.0 | ||||||||
eV | -281.213 | 0.084 | -281.129 | -288.900 | 0.108 | -288.793 | 7.688 | -0.024 | 7.664 | 0.000 | 288.900 |