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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 | -189.0630326 | -189.4161752 | 0.3531426 | 0.0000000 | 189.4161752 | ||||||
cm-1 | 6631.9 | 6637.6 | -5.7 | ||||||||
eV | -5144.667 | 0.822 | -5143.845 | -5154.276 | 0.823 | -5153.453 | 9.609 | -0.001 | 9.609 | 0.000 | 5154.276 |