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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 | -62.0998191 | -62.4933456 | 0.3935264 | 0.0000000 | 62.4933456 | ||||||
cm-1 | 771.0 | 512.0 | 259.0 | ||||||||
eV | -1689.822 | 0.096 | -1689.726 | -1700.530 | 0.063 | -1700.467 | 10.708 | 0.032 | 10.741 | 0.000 | 1700.530 |