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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 | -15.4009689 | -15.8229187 | 0.4219498 | 0.0000000 | 15.8229187 | ||||||
cm-1 | 1854.6 | 2778.2 | -923.6 | ||||||||
eV | -419.082 | 0.230 | -418.852 | -430.564 | 0.344 | -430.219 | 11.482 | -0.115 | 11.367 | 0.000 | 430.564 |