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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 | -22.2988163 | -22.4533662 | 0.1545498 | 0.0000000 | 22.4533662 | ||||||
cm-1 | 380.5 | 322.6 | 57.9 | ||||||||
eV | -606.782 | 0.047 | -606.734 | -610.987 | 0.040 | -610.947 | 4.206 | 0.007 | 4.213 | 0.000 | 610.987 |