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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 | -957.5636035 | -957.8538593 | 0.2902558 | 0.0000000 | 957.8538593 | ||||||
cm-1 | 3743.4 | 3378.7 | 364.7 | ||||||||
eV | -26056.631 | 0.464 | -26056.167 | -26064.529 | 0.419 | -26064.110 | 7.898 | 0.045 | 7.943 | 0.000 | 26064.529 |