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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 | -399.8479038 | -400.0767196 | 0.2288159 | 0.0000000 | 400.0767196 | ||||||
cm-1 | 80.8 | 35.8 | 45.1 | ||||||||
eV | -10880.415 | 0.010 | -10880.405 | -10886.641 | 0.004 | -10886.637 | 6.226 | 0.006 | 6.232 | 0.000 | 10886.641 |