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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 | -112.5474750 | -113.0461448 | 0.4986698 | 0.0000000 | 113.0461448 | ||||||
cm-1 | 1070.5 | 1038.5 | 32.0 | ||||||||
eV | -3062.573 | 0.133 | -3062.440 | -3076.142 | 0.129 | -3076.013 | 13.569 | 0.004 | 13.573 | 0.000 | 3076.142 |