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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 | -15.4197596 | -15.8475443 | 0.4277847 | 0.0000000 | 15.8475443 | ||||||
cm-1 | 1729.9 | 2679.6 | -949.7 | ||||||||
eV | -419.593 | 0.214 | -419.379 | -431.234 | 0.332 | -430.901 | 11.641 | -0.118 | 11.523 | 0.000 | 431.234 |