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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 | -399.0134901 | -399.2131194 | 0.1996294 | 0.0000000 | 399.2131194 | ||||||
cm-1 | 87.8 | 1.7 | 86.1 | ||||||||
eV | -10857.709 | 0.011 | -10857.698 | -10863.141 | 0.000 | -10863.141 | 5.432 | 0.011 | 5.443 | 0.000 | 10863.141 |