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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 | -957.4226061 | -957.7178307 | 0.2952246 | 0.0000000 | 957.7178307 | ||||||
cm-1 | 3743.9 | 3373.6 | 370.3 | ||||||||
eV | -26052.794 | 0.464 | -26052.330 | -26060.828 | 0.418 | -26060.409 | 8.033 | 0.046 | 8.079 | 0.000 | 26060.828 |