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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 | -162.5492486 | -162.8124318 | 0.2631832 | 0.0000000 | 162.8124318 | ||||||
cm-1 | 118.0 | 555.5 | -437.6 | ||||||||
eV | -4423.190 | 0.015 | -4423.175 | -4430.352 | 0.069 | -4430.283 | 7.162 | -0.054 | 7.107 | 0.000 | 4430.352 |