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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 | -958.4301590 | -958.7268030 | 0.2966440 | 0.0000000 | 958.7268030 | ||||||
cm-1 | 3863.7 | 3494.9 | 368.8 | ||||||||
eV | -26080.211 | 0.479 | -26079.732 | -26088.283 | 0.433 | -26087.850 | 8.072 | 0.046 | 8.118 | 0.000 | 26088.283 |