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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 | -498.8972053 | -499.2171518 | 0.3199465 | 0.0000000 | 499.2171518 | ||||||
cm-1 | 5344.6 | 4817.5 | 527.1 | ||||||||
eV | -13575.683 | 0.663 | -13575.021 | -13584.390 | 0.597 | -13583.792 | 8.706 | 0.065 | 8.772 | 0.000 | 13584.390 |