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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 | -15.4032333 | -15.8263417 | 0.4231084 | 0.0000000 | 15.8263417 | ||||||
cm-1 | 1823.6 | 2724.6 | -901.0 | ||||||||
eV | -419.143 | 0.226 | -418.917 | -430.657 | 0.338 | -430.319 | 11.513 | -0.112 | 11.402 | 0.000 | 430.657 |